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CHEMDIV-ZINC04570897

 MMsINC code: MMs00938024
Type: Ionized
Formula: C21H32ClN2O+
SMILES:   Clc1ccc(cc1)C([NH+]1CC(CC(C1)C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H31ClN2O/c1-15-12-16(2)14-24(13-15)20(17-8-10-18(22)11-9-17)21(25)23-19-6-4-3-5-7-19/h8-11,15-16,19-20H,3-7,12-14H2,1-2H3,(H,23,25)/p+1/t15-,16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.953 g/mol  logS: -4.76763  SlogP: 3.4863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100067  Sterimol/B1: 2.14896  Sterimol/B2: 5.4131  Sterimol/B3: 5.80491
  Sterimol/B4: 8.8948  Sterimol/L: 15.143 
 
 Surface and Volume Properties
  Accessible surface: 655.99  Positive charged surface: 450.62  Negative charged surface: 205.37  Volume: 378.25
  Hydrophobic surface: 589.037  Hydrophilic surface: 66.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00938023
CHEMDIV-ZINC04570897