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COMGENEX-ZINC00736916

 MMsINC code: MMs01125875
Type: Ionized
Formula: C25H26N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CCc1ccccc1)C)c1cc(ccc1)C
InChI:   InChI=1/C25H25N3O/c1-18-9-8-12-21(17-18)28-24(27-23-14-7-6-13-22(23)25(28)29)19(2)26-16-15-20-10-4-3-5-11-20/h3-14,17,19,26H,15-16H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.503 g/mol  logS: -6.28237  SlogP: 3.87999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172833  Sterimol/B1: 2.49704  Sterimol/B2: 2.56695  Sterimol/B3: 6.51693
  Sterimol/B4: 12.0776  Sterimol/L: 15.7566 
 
 Surface and Volume Properties
  Accessible surface: 692.804  Positive charged surface: 420.855  Negative charged surface: 271.949  Volume: 397.125
  Hydrophobic surface: 628.391  Hydrophilic surface: 64.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01125874
COMGENEX-ZINC00736916