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ENAMINE-ZINC06982583

MMsINC code: MMs01717377

Type: Neutral
Formula: C21H25N2O+
SMILES:   OC1([N+](=C2N(C1)CCCCC2)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25N2O/c24-21(19-12-6-2-7-13-19)17-22-15-9-3-8-14-20(22)23(21)16-18-10-4-1-5-11-18/h1-2,4-7,10-13,24H,3,8-9,14-17H2/q+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.6463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -3.79564  SlogP: 3.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252805  Sterimol/B1: 2.47971  Sterimol/B2: 3.60182  Sterimol/B3: 4.74933
  Sterimol/B4: 9.90808  Sterimol/L: 12.9984 
 
 Surface and Volume Properties
  Accessible surface: 560.504  Positive charged surface: 374.726  Negative charged surface: 185.778  Volume: 333.5
  Hydrophobic surface: 517.531  Hydrophilic surface: 42.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.