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CHEMBRIDGE-ZINC02857924

 MMsINC code: MMs00727845
Type: Neutral
Formula: C20H30N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCc1ccccc1)C1CCCCC1
InChI:   InChI=1/C20H30N2O2/c1-15(2)18(22-19(23)17-11-7-4-8-12-17)20(24)21-14-13-16-9-5-3-6-10-16/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3,(H,21,24)(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -4.35032  SlogP: 3.06637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503871  Sterimol/B1: 1.969  Sterimol/B2: 3.05921  Sterimol/B3: 4.94297
  Sterimol/B4: 7.7585  Sterimol/L: 18.9668 
 
 Surface and Volume Properties
  Accessible surface: 639.894  Positive charged surface: 444.377  Negative charged surface: 195.517  Volume: 351.875
  Hydrophobic surface: 549.576  Hydrophilic surface: 90.318
 
 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.