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PUBCHEM-ZINC00601987

 MMsINC code: MMs02711498
Type: Neutral
Formula: C27H26ClN3O
SMILES:   Clc1cc2c(cc1)C(c1ncc(cc1CC2)C)=C1CCN(CC1)C(=O)Cc1ccncc1
InChI:   InChI=1/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.978 g/mol  logS: -4.52372  SlogP: 5.02122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890944  Sterimol/B1: 2.2048  Sterimol/B2: 3.62632  Sterimol/B3: 4.42452
  Sterimol/B4: 12.1812  Sterimol/L: 17.9577 
 
 Surface and Volume Properties
  Accessible surface: 719.576  Positive charged surface: 474.88  Negative charged surface: 244.696  Volume: 429.875
  Hydrophobic surface: 669.784  Hydrophilic surface: 49.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.