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ASINEX-ZINC04993646

 MMsINC code: MMs00426150
Type: Ionized
Formula: C24H29N4O+
SMILES:   O=C(NC1CC2[NH+](C(C1)CCC2)Cc1ccc(cc1)C)Nc1ccc(cc1)C#N
InChI:   InChI=1/C24H28N4O/c1-17-5-7-19(8-6-17)16-28-22-3-2-4-23(28)14-21(13-22)27-24(29)26-20-11-9-18(15-25)10-12-20/h5-12,21-23H,2-4,13-14,16H2,1H3,(H2,26,27,29)/p+1/t21-,22+,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -5.20097  SlogP: 3.4232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736988  Sterimol/B1: 2.34886  Sterimol/B2: 2.8678  Sterimol/B3: 4.76317
  Sterimol/B4: 10.1846  Sterimol/L: 20.6046 
 
 Surface and Volume Properties
  Accessible surface: 698.862  Positive charged surface: 452.311  Negative charged surface: 246.551  Volume: 403.25
  Hydrophobic surface: 558.434  Hydrophilic surface: 140.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00426149
ASINEX-ZINC04993646