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ASINEX-ZINC00626724

 MMsINC code: MMs00142843
Type: Ionized
Formula: C25H33N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+]1CC2(CCC(C1)C2(C)C)C
InChI:   InChI=1/C25H32N2O/c1-24(2)18-12-13-25(24,3)17-26(14-18)15-19(28)16-27-22-10-6-4-8-20(22)21-9-5-7-11-23(21)27/h4-11,18-19,28H,12-17H2,1-3H3/p+1/t18-,19+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.552 g/mol  logS: -5.37429  SlogP: 3.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890674  Sterimol/B1: 3.24209  Sterimol/B2: 4.16461  Sterimol/B3: 4.85973
  Sterimol/B4: 7.78493  Sterimol/L: 16.5016 
 
 Surface and Volume Properties
  Accessible surface: 646.333  Positive charged surface: 436.827  Negative charged surface: 199.506  Volume: 403.375
  Hydrophobic surface: 577.301  Hydrophilic surface: 69.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00142842
ASINEX-ZINC00626724