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PUBCHEM-ZINC06273513

 MMsINC code: MMs03652297
Type: Neutral
Formula: C21H27ClN4O3
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1N(CCCC1)C(=O)CN(C(=O)C)CCCC
InChI:   InChI=1/C21H27ClN4O3/c1-3-4-11-25(15(2)27)14-19(28)26-12-6-5-10-18(26)21-23-20(24-29-21)16-8-7-9-17(22)13-16/h7-9,13,18H,3-6,10-12,14H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.925 g/mol  logS: -5.83045  SlogP: 4.1877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155716  Sterimol/B1: 2.44204  Sterimol/B2: 2.95652  Sterimol/B3: 6.89763
  Sterimol/B4: 9.34785  Sterimol/L: 18.0084 
 
 Surface and Volume Properties
  Accessible surface: 715.124  Positive charged surface: 441.382  Negative charged surface: 273.742  Volume: 394.75
  Hydrophobic surface: 614.815  Hydrophilic surface: 100.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.