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CHEMDIV-ZINC04120543

 MMsINC code: MMs00928006
Type: Ionized
Formula: C25H36NO2+
SMILES:   O1CCC(CC1(C)C)C(CC[NH2+]C(C)c1ccccc1)c1ccccc1OC
InChI:   InChI=1/C25H35NO2/c1-19(20-10-6-5-7-11-20)26-16-14-22(21-15-17-28-25(2,3)18-21)23-12-8-9-13-24(23)27-4/h5-13,19,21-22,26H,14-18H2,1-4H3/p+1/t19-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -4.81005  SlogP: 4.7942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161668  Sterimol/B1: 2.68005  Sterimol/B2: 6.07714  Sterimol/B3: 6.53859
  Sterimol/B4: 7.35701  Sterimol/L: 16.8026 
 
 Surface and Volume Properties
  Accessible surface: 721.017  Positive charged surface: 526.177  Negative charged surface: 194.84  Volume: 423.125
  Hydrophobic surface: 645.196  Hydrophilic surface: 75.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00928005
CHEMDIV-ZINC04120543