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ENAMINE-ZINC00035947

MMsINC code: MMs01222095

Type: Ionized
Formula: C18H25N2O2+
SMILES:   O(CC(O)CN1CC[NH+](CC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H24N2O2/c1-19-8-10-20(11-9-19)13-17(21)14-22-18-7-6-15-4-2-3-5-16(15)12-18/h2-7,12,17,21H,8-11,13-14H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.7849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -3.03083  SlogP: 0.4098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196685  Sterimol/B1: 3.08549  Sterimol/B2: 3.46511  Sterimol/B3: 3.59647
  Sterimol/B4: 4.94931  Sterimol/L: 20.1096 
 
 Surface and Volume Properties
  Accessible surface: 592.67  Positive charged surface: 436.2  Negative charged surface: 144.704  Volume: 315.125
  Hydrophobic surface: 507.257  Hydrophilic surface: 85.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01222094
ENAMINE-ZINC00035947