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CHEMDIV-ZINC06935604

 MMsINC code: MMs01064540
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(c2n1CCCCC2)C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C23H24ClN3O2/c1-2-29-20-10-6-5-8-18(20)25-23(28)21-19-9-4-3-7-15-27(19)22(26-21)16-11-13-17(24)14-12-16/h5-6,8,10-14H,2-4,7,9,15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -6.74566  SlogP: 5.84727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04597  Sterimol/B1: 2.56324  Sterimol/B2: 4.15554  Sterimol/B3: 4.62871
  Sterimol/B4: 9.13175  Sterimol/L: 15.5881 
 
 Surface and Volume Properties
  Accessible surface: 695.277  Positive charged surface: 431.626  Negative charged surface: 263.651  Volume: 390
  Hydrophobic surface: 627.445  Hydrophilic surface: 67.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.