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PUBCHEM-ZINC01458415

 MMsINC code: MMs02808120
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1ccccc1C(=O)N1CC(CCC1)C(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C25H29ClN2O2/c26-23-11-5-4-10-22(23)25(30)28-14-6-9-21(18-28)24(29)27-15-12-20(13-16-27)17-19-7-2-1-3-8-19/h1-5,7-8,10-11,20-21H,6,9,12-18H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -5.30628  SlogP: 4.67347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572804  Sterimol/B1: 2.51496  Sterimol/B2: 3.23684  Sterimol/B3: 3.69734
  Sterimol/B4: 9.32875  Sterimol/L: 17.7108 
 
 Surface and Volume Properties
  Accessible surface: 695.876  Positive charged surface: 429.236  Negative charged surface: 266.64  Volume: 411.75
  Hydrophobic surface: 645.998  Hydrophilic surface: 49.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.