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CHEMDIV-ZINC04569125

 MMsINC code: MMs00937935
Type: Ionized
Formula: C21H33N2O+
SMILES:   O=C(NC1CCCC1)C([NH+]1CC(CC(C1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H32N2O/c1-15-8-10-18(11-9-15)20(21(24)22-19-6-4-5-7-19)23-13-16(2)12-17(3)14-23/h8-11,16-17,19-20H,4-7,12-14H2,1-3H3,(H,22,24)/p+1/t16-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.508 g/mol  logS: -3.99204  SlogP: 2.75122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128211  Sterimol/B1: 2.10165  Sterimol/B2: 3.69903  Sterimol/B3: 3.93816
  Sterimol/B4: 10.7894  Sterimol/L: 14.2931 
 
 Surface and Volume Properties
  Accessible surface: 627.403  Positive charged surface: 471.166  Negative charged surface: 156.237  Volume: 367.125
  Hydrophobic surface: 562.935  Hydrophilic surface: 64.468
 
 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:


MMs00937934
CHEMDIV-ZINC04569125