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ASINEX-ZINC04965542

 MMsINC code: MMs00414556
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C(NCC1CCCCC1)C1CCN(CC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H31N3O2/c25-20(22-15-17-7-3-1-4-8-17)19-11-13-24(14-12-19)21(26)23-16-18-9-5-2-6-10-18/h2,5-6,9-10,17,19H,1,3-4,7-8,11-16H2,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -3.92204  SlogP: 3.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361232  Sterimol/B1: 2.87747  Sterimol/B2: 2.90745  Sterimol/B3: 4.22804
  Sterimol/B4: 5.52317  Sterimol/L: 21.3692 
 
 Surface and Volume Properties
  Accessible surface: 679.135  Positive charged surface: 499.627  Negative charged surface: 179.508  Volume: 369
  Hydrophobic surface: 604.316  Hydrophilic surface: 74.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.