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ASINEX-ZINC04891901

 MMsINC code: MMs00396156
Type: Neutral
Formula: C23H31N3O2
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C23H31N3O2/c27-21(25-23-12-17-9-18(13-23)11-19(10-17)14-23)20-7-4-8-26(20)22(28)24-15-16-5-2-1-3-6-16/h1-3,5-6,17-20H,4,7-15H2,(H,24,28)(H,25,27)/t17-,18+,19-,20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -4.81767  SlogP: 3.712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739006  Sterimol/B1: 2.97697  Sterimol/B2: 3.71873  Sterimol/B3: 4.10967
  Sterimol/B4: 7.8158  Sterimol/L: 18.262 
 
 Surface and Volume Properties
  Accessible surface: 662.46  Positive charged surface: 496.229  Negative charged surface: 166.231  Volume: 379.125
  Hydrophobic surface: 613.912  Hydrophilic surface: 48.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.