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ASINEX-ZINC04426727

 MMsINC code: MMs00335297
Type: Ionized
Formula: C23H30NO+
SMILES:   OC1(CC([NH2+]C(C1CC)c1ccccc1)c1ccccc1)CC(C)=C
InChI:   InChI=1/C23H29NO/c1-4-20-22(19-13-9-6-10-14-19)24-21(18-11-7-5-8-12-18)16-23(20,25)15-17(2)3/h5-14,20-22,24-25H,2,4,15-16H2,1,3H3/p+1/t20-,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.499 g/mol  logS: -4.95772  SlogP: 4.3506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438833  Sterimol/B1: 2.35687  Sterimol/B2: 5.53155  Sterimol/B3: 6.48023
  Sterimol/B4: 8.44283  Sterimol/L: 14.547 
 
 Surface and Volume Properties
  Accessible surface: 617.261  Positive charged surface: 378.497  Negative charged surface: 238.764  Volume: 374.5
  Hydrophobic surface: 536.71  Hydrophilic surface: 80.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00335296
ASINEX-ZINC04426727