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ASINEX-ZINC00758111

 MMsINC code: MMs00157455
Type: Ionized
Formula: C25H31N2O+
SMILES:   O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C1C2CC(C1)CC2
InChI:   InChI=1/C25H30N2O/c28-25(23-18-19-11-12-22(23)17-19)27-15-13-26(14-16-27)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,19,22-24H,11-18H2/p+1/t19-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.536 g/mol  logS: -5.48296  SlogP: 3.0348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851632  Sterimol/B1: 2.24502  Sterimol/B2: 3.7258  Sterimol/B3: 3.97026
  Sterimol/B4: 9.50911  Sterimol/L: 16.9919 
 
 Surface and Volume Properties
  Accessible surface: 666.352  Positive charged surface: 466.93  Negative charged surface: 199.421  Volume: 401.125
  Hydrophobic surface: 630.585  Hydrophilic surface: 35.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00157454
ASINEX-ZINC00758111