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CHEMBRIDGE-ZINC04119318

 MMsINC code: MMs00762062
Type: Neutral
Formula: C23H21N3O5
SMILES:   O1CCCC1CN(CN1C(=O)c2c(cccc2)C1=O)CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C23H21N3O5/c27-20-16-7-1-2-8-17(16)21(28)25(20)13-24(12-15-6-5-11-31-15)14-26-22(29)18-9-3-4-10-19(18)23(26)30/h1-4,7-10,15H,5-6,11-14H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -4.28283  SlogP: 1.9748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11091  Sterimol/B1: 2.43539  Sterimol/B2: 2.88112  Sterimol/B3: 4.71485
  Sterimol/B4: 10.717  Sterimol/L: 16.6121 
 
 Surface and Volume Properties
  Accessible surface: 651.84  Positive charged surface: 415.764  Negative charged surface: 236.076  Volume: 381.625
  Hydrophobic surface: 525.438  Hydrophilic surface: 126.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.