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ENAMINE-ZINC05211550

 MMsINC code: MMs01597833
Type: Neutral
Formula: C20H24ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)N1CCC(CC1)C)=O)Cc1ccccc1
InChI:   InChI=1/C20H24ClN3O3/c1-14-8-10-23(11-9-14)17(25)13-27-20(26)18-15(2)22-24(19(18)21)12-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.883 g/mol  logS: -4.55945  SlogP: 3.57492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046751  Sterimol/B1: 2.1105  Sterimol/B2: 2.65893  Sterimol/B3: 4.73048
  Sterimol/B4: 8.40628  Sterimol/L: 20.1066 
 
 Surface and Volume Properties
  Accessible surface: 680.466  Positive charged surface: 419.645  Negative charged surface: 260.822  Volume: 370.125
  Hydrophobic surface: 570.909  Hydrophilic surface: 109.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.