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ENAMINE-ZINC06649581

 MMsINC code: MMs01690769
Type: Neutral
Formula: C20H26ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)N2C(CCCC2C)C)C1=O)CC
InChI:   InChI=1/C20H26ClN3O3/c1-4-20(15-8-10-16(21)11-9-15)18(26)23(19(27)22-20)12-17(25)24-13(2)6-5-7-14(24)3/h8-11,13-14H,4-7,12H2,1-3H3,(H,22,27)/t13-,14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -4.54081  SlogP: 3.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842917  Sterimol/B1: 2.51019  Sterimol/B2: 3.78843  Sterimol/B3: 4.41475
  Sterimol/B4: 7.6635  Sterimol/L: 17.7284 
 
 Surface and Volume Properties
  Accessible surface: 623.54  Positive charged surface: 363.064  Negative charged surface: 260.475  Volume: 365.875
  Hydrophobic surface: 483.248  Hydrophilic surface: 140.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.