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PUBCHEM-ZINC06096553

 MMsINC code: MMs03542660
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N2C(CCC2)C(=O)NCCCCCC(=O)NC1Cc1ccccc1
InChI:   InChI=1/C20H27N3O3/c24-18-11-5-2-6-12-21-19(25)17-10-7-13-23(17)20(26)16(22-18)14-15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H,21,25)(H,22,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.02008  SlogP: 1.39507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112252  Sterimol/B1: 2.765  Sterimol/B2: 4.30503  Sterimol/B3: 6.27198
  Sterimol/B4: 6.38351  Sterimol/L: 14.4024 
 
 Surface and Volume Properties
  Accessible surface: 579.001  Positive charged surface: 391.667  Negative charged surface: 187.334  Volume: 352.875
  Hydrophobic surface: 507.89  Hydrophilic surface: 71.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.