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IBS-ZINC02273665

 MMsINC code: MMs01821072
Type: Ionized
Formula: C25H32N3O2+
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(=O)C[NH+]2CCN(CC2)c2cccc(C)c2C)cc1
InChI:   InChI=1/C25H31N3O2/c1-17-7-6-8-22(18(17)2)28-13-11-27(12-14-28)16-24(29)25-19(3)26(4)23-10-9-20(30-5)15-21(23)25/h6-10,15H,11-14,16H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -4.61595  SlogP: 3.05916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317303  Sterimol/B1: 3.04983  Sterimol/B2: 4.23244  Sterimol/B3: 4.71105
  Sterimol/B4: 7.38791  Sterimol/L: 19.9531 
 
 Surface and Volume Properties
  Accessible surface: 715.039  Positive charged surface: 519.228  Negative charged surface: 190.804  Volume: 425.875
  Hydrophobic surface: 653.197  Hydrophilic surface: 61.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01821071
IBS-ZINC02273665