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ASINEX-ZINC00790208

 MMsINC code: MMs00164630
Type: Neutral
Formula: C25H28N2O4
SMILES:   O1CCCC1CN(C(=O)c1ccccc1OCC)CC1=Cc2c(NC1=O)c(ccc2)C
InChI:   InChI=1/C25H28N2O4/c1-3-30-22-12-5-4-11-21(22)25(29)27(16-20-10-7-13-31-20)15-19-14-18-9-6-8-17(2)23(18)26-24(19)28/h4-6,8-9,11-12,14,20H,3,7,10,13,15-16H2,1-2H3,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.29234  SlogP: 4.05062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13445  Sterimol/B1: 2.15649  Sterimol/B2: 2.2832  Sterimol/B3: 7.55287
  Sterimol/B4: 8.64667  Sterimol/L: 16.9649 
 
 Surface and Volume Properties
  Accessible surface: 692.629  Positive charged surface: 471.395  Negative charged surface: 221.235  Volume: 413.5
  Hydrophobic surface: 598.57  Hydrophilic surface: 94.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.