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NCID-ZINC01680165

 MMsINC code: MMs02314526
Type: Neutral
Formula: C34H32N4O2+2
SMILES:   O=C(Nc1ccc(cc1)-c1cc[n+](cc1)CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c
1cc[n+](cc1)CC
InChI:   InChI=1/C34H30N4O2/c1-3-37-21-17-27(18-22-37)25-9-13-31(14-10-25)35-33(39)29-5-7-30(8-6-29)34(40)36-32-15-11-26(12-16-32)28-19-23-38(4-2)24-20-28/h5-24H,3-4H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.656 g/mol  logS: -8.055  SlogP: 6.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00789357  Sterimol/B1: 2.39978  Sterimol/B2: 4.02713  Sterimol/B3: 4.06599
  Sterimol/B4: 4.34383  Sterimol/L: 32.9386 
 
 Surface and Volume Properties
  Accessible surface: 911.229  Positive charged surface: 565.619  Negative charged surface: 325.291  Volume: 536.75
  Hydrophobic surface: 717.992  Hydrophilic surface: 193.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.