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COMGENEX-ZINC04915774

 MMsINC code: MMs01168063
Type: Ionized
Formula: C25H34N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CCCCCC)CC)c1ccc(cc1)CC
InChI:   InChI=1/C25H33N3O/c1-4-7-8-11-18-26-22(6-3)24-27-23-13-10-9-12-21(23)25(29)28(24)20-16-14-19(5-2)15-17-20/h9-10,12-17,22,26H,4-8,11,18H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.567 g/mol  logS: -7.24463  SlogP: 4.86167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233616  Sterimol/B1: 3.02684  Sterimol/B2: 3.31287  Sterimol/B3: 7.71246
  Sterimol/B4: 10.3949  Sterimol/L: 17.9901 
 
 Surface and Volume Properties
  Accessible surface: 750.227  Positive charged surface: 526.226  Negative charged surface: 224.001  Volume: 427.625
  Hydrophobic surface: 641.857  Hydrophilic surface: 108.37
 
 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:


MMs01168062
COMGENEX-ZINC04915774