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ENAMINE-ZINC05258078

 MMsINC code: MMs01602887
Type: Ionized
Formula: C25H36NO2+
SMILES:   O(CC(O)C[NH+]1CCC(CC1)Cc1ccccc1)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C25H35NO2/c1-19(2)25-10-9-24(15-20(25)3)28-18-23(27)17-26-13-11-22(12-14-26)16-21-7-5-4-6-8-21/h4-10,15,19,22-23,27H,11-14,16-18H2,1-3H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -5.85603  SlogP: 3.39569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361962  Sterimol/B1: 2.37504  Sterimol/B2: 3.19875  Sterimol/B3: 4.87849
  Sterimol/B4: 6.25661  Sterimol/L: 23.2405 
 
 Surface and Volume Properties
  Accessible surface: 737.665  Positive charged surface: 533.938  Negative charged surface: 203.727  Volume: 422.5
  Hydrophobic surface: 650.409  Hydrophilic surface: 87.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01602886
ENAMINE-ZINC05258078