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NCID-ZINC01688504

 MMsINC code: MMs02321080
Type: Neutral
Formula: C32H35ClN2O2
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)c1ccc(cc1)C(=O)CCCN1CCC(=CC1)c1cccc
c1
InChI:   InChI=1/C32H35ClN2O2/c33-29-12-10-28(11-13-29)32(37)18-23-35(24-19-32)30-14-8-27(9-15-30)31(36)7-4-20-34-21-16-26(17-22-34)25-5-2-1-3-6-25/h1-3,5-6,8-16,37H,4,7,17-24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.097 g/mol  logS: -6.76488  SlogP: 6.8917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021898  Sterimol/B1: 3.03718  Sterimol/B2: 3.60147  Sterimol/B3: 3.69753
  Sterimol/B4: 5.15431  Sterimol/L: 30.166 
 
 Surface and Volume Properties
  Accessible surface: 870.876  Positive charged surface: 537.015  Negative charged surface: 333.861  Volume: 511.5
  Hydrophobic surface: 782.68  Hydrophilic surface: 88.196
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02321081
NCID-ZINC01688504