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CHEMDIV-ZINC04057749

 MMsINC code: MMs00924621
Type: Neutral
Formula: C23H25ClN4O3
SMILES:   Clc1cc(N2CCN(CC2)CCNC(=O)Cc2c3c([nH]c2C(O)=O)cccc3)ccc1
InChI:   InChI=1/C23H25ClN4O3/c24-16-4-3-5-17(14-16)28-12-10-27(11-13-28)9-8-25-21(29)15-19-18-6-1-2-7-20(18)26-22(19)23(30)31/h1-7,14,26H,8-13,15H2,(H,25,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.931 g/mol  logS: -4.50747  SlogP: 3.00037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483955  Sterimol/B1: 2.36873  Sterimol/B2: 3.0702  Sterimol/B3: 4.67118
  Sterimol/B4: 8.49568  Sterimol/L: 20.9298 
 
 Surface and Volume Properties
  Accessible surface: 736.538  Positive charged surface: 452.041  Negative charged surface: 281.166  Volume: 406.75
  Hydrophobic surface: 574.141  Hydrophilic surface: 162.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.