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ASINEX-ZINC04982212

 MMsINC code: MMs00421535
Type: Neutral
Formula: C21H31N3O3
SMILES:   O1CCCC1CNC(=O)C1(NC(=O)Nc2c(cccc2C)C)CCCCC1
InChI:   InChI=1/C21H31N3O3/c1-15-8-6-9-16(2)18(15)23-20(26)24-21(11-4-3-5-12-21)19(25)22-14-17-10-7-13-27-17/h6,8-9,17H,3-5,7,10-14H2,1-2H3,(H,22,25)(H2,23,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -4.08786  SlogP: 3.42304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156533  Sterimol/B1: 2.51546  Sterimol/B2: 5.00898  Sterimol/B3: 5.45248
  Sterimol/B4: 8.84522  Sterimol/L: 14.9093 
 
 Surface and Volume Properties
  Accessible surface: 635.738  Positive charged surface: 458.259  Negative charged surface: 177.479  Volume: 375.625
  Hydrophobic surface: 576.545  Hydrophilic surface: 59.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.