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ENAMINE-ZINC02652155

 MMsINC code: MMs01276135
Type: Neutral
Formula: C18H19ClN4O3
SMILES:   Clc1cc(NC(=O)CN2C(=O)C3(NC2=O)CCC(CC3)C)c(cc1)C#N
InChI:   InChI=1/C18H19ClN4O3/c1-11-4-6-18(7-5-11)16(25)23(17(26)22-18)10-15(24)21-14-8-13(19)3-2-12(14)9-20/h2-3,8,11H,4-7,10H2,1H3,(H,21,24)(H,22,26)/t11-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.828 g/mol  logS: -5.1025  SlogP: 2.65088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554726  Sterimol/B1: 3.34277  Sterimol/B2: 4.62487  Sterimol/B3: 4.63276
  Sterimol/B4: 5.89387  Sterimol/L: 17.4518 
 
 Surface and Volume Properties
  Accessible surface: 608.815  Positive charged surface: 333.429  Negative charged surface: 275.386  Volume: 335.25
  Hydrophobic surface: 400.049  Hydrophilic surface: 208.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.