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ENAMINE-ZINC02653639

 MMsINC code: MMs01277138
Type: Neutral
Formula: C20H23ClN4O3
SMILES:   Clc1cc(NC(=O)CN2C(=O)C3(NC2=O)CC(CC(C3)C)(C)C)c(cc1)C#N
InChI:   InChI=1/C20H23ClN4O3/c1-12-7-19(2,3)11-20(8-12)17(27)25(18(28)24-20)10-16(26)23-15-6-14(21)5-4-13(15)9-22/h4-6,12H,7-8,10-11H2,1-3H3,(H,23,26)(H,24,28)/t12-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.882 g/mol  logS: -6.13294  SlogP: 3.28698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717037  Sterimol/B1: 2.26225  Sterimol/B2: 3.13558  Sterimol/B3: 5.08489
  Sterimol/B4: 7.67706  Sterimol/L: 17.3475 
 
 Surface and Volume Properties
  Accessible surface: 639.031  Positive charged surface: 351.368  Negative charged surface: 287.663  Volume: 366
  Hydrophobic surface: 410.192  Hydrophilic surface: 228.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.