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NCID-ZINC01667883

 MMsINC code: MMs02304020
Type: Neutral
Formula: C33H31N5O3+2
SMILES:   O=C(Nc1ccc(cc1)C(=O)Nc1ccc[n+](c1)CC)c1ccc(cc1)C(=O)Nc1cc2c(
[n+](ccc2)CC)cc1
InChI:   InChI=1/C33H29N5O3/c1-3-37-19-6-8-29(22-37)36-33(41)25-13-15-27(16-14-25)34-31(39)23-9-11-24(12-10-23)32(40)35-28-17-18-30-26(21-28)7-5-20-38(30)4-2/h5-22H,3-4H2,1-2H3,(H-2,34,35,36,39,40,41)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.643 g/mol  logS: -7.01891  SlogP: 5.7443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00721529  Sterimol/B1: 2.27441  Sterimol/B2: 3.25283  Sterimol/B3: 3.41106
  Sterimol/B4: 7.80363  Sterimol/L: 28.9569 
 
 Surface and Volume Properties
  Accessible surface: 910.15  Positive charged surface: 580.815  Negative charged surface: 324.145  Volume: 530.875
  Hydrophobic surface: 691.57  Hydrophilic surface: 218.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.