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IBS-ZINC02117629

 MMsINC code: MMs01789186
Type: Ionized
Formula: C15H23N2O+
SMILES:   O=C1N2C(C3C4[NH+](CCC3)CCCC4C2)CC=C1
InChI:   InChI=1/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/p+1/t11-,12-,13+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -1.47346  SlogP: 0.2306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14786  Sterimol/B1: 2.58038  Sterimol/B2: 2.98052  Sterimol/B3: 3.68791
  Sterimol/B4: 7.0099  Sterimol/L: 12.1105 
 
 Surface and Volume Properties
  Accessible surface: 439.051  Positive charged surface: 344.189  Negative charged surface: 94.8625  Volume: 256.375
  Hydrophobic surface: 356.969  Hydrophilic surface: 82.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs01789185
IBS-ZINC02117629