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COMGENEX-ZINC04709285

 MMsINC code: MMs01153680
Type: Ionized
Formula: C27H35N2O2+
SMILES:   O(C(=O)c1ccccc1C[NH+](Cc1n(ccc1)Cc1ccccc1C)C(C(C)C)C)C
InChI:   InChI=1/C27H34N2O2/c1-20(2)22(4)29(18-24-13-8-9-15-26(24)27(30)31-5)19-25-14-10-16-28(25)17-23-12-7-6-11-21(23)3/h6-16,20,22H,17-19H2,1-5H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.589 g/mol  logS: -5.1715  SlogP: 5.06022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386004  Sterimol/B1: 4.04064  Sterimol/B2: 4.91403  Sterimol/B3: 6.55884
  Sterimol/B4: 8.24789  Sterimol/L: 15.4723 
 
 Surface and Volume Properties
  Accessible surface: 686.857  Positive charged surface: 455.735  Negative charged surface: 231.122  Volume: 454.375
  Hydrophobic surface: 618.762  Hydrophilic surface: 68.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01153679
COMGENEX-ZINC04709285