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PUBCHEM-ZINC05074652

 MMsINC code: MMs03197698
Type: Neutral
Formula: C21H27ClN4O3
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1N(CCCC1)C(=O)CN(C(=O)CCCC)C
InChI:   InChI=1/C21H27ClN4O3/c1-3-4-11-18(27)25(2)14-19(28)26-12-6-5-10-17(26)21-23-20(24-29-21)15-8-7-9-16(22)13-15/h7-9,13,17H,3-6,10-12,14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.925 g/mol  logS: -6.01846  SlogP: 4.1877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12282  Sterimol/B1: 3.62955  Sterimol/B2: 3.70951  Sterimol/B3: 5.14254
  Sterimol/B4: 9.94506  Sterimol/L: 16.8642 
 
 Surface and Volume Properties
  Accessible surface: 727.564  Positive charged surface: 479.536  Negative charged surface: 248.027  Volume: 391.625
  Hydrophobic surface: 627.526  Hydrophilic surface: 100.038
 
 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.