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NCID-ZINC01688504

 MMsINC code: MMs02321081
Type: Ionized
Formula: C32H36ClN2O2+
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)c1ccc(cc1)C(=O)CCC[NH+]1CCC(=CC1)c1
ccccc1
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.105 g/mol  logS: -6.74049  SlogP: 5.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286412  Sterimol/B1: 3.97084  Sterimol/B2: 4.10086  Sterimol/B3: 4.10683
  Sterimol/B4: 5.42223  Sterimol/L: 29.0774 
 
 Surface and Volume Properties
  Accessible surface: 885.204  Positive charged surface: 560.953  Negative charged surface: 324.251  Volume: 523.375
  Hydrophobic surface: 776.692  Hydrophilic surface: 108.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02321080
NCID-ZINC01688504