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OTAVA-ZINC06143432

 MMsINC code: MMs02605806
Type: Ionized
Formula: C29H32N3O+
SMILES:   Oc1c2cc(ccc2nc(C)c1CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C29H31N3O/c1-21-13-14-27-25(19-21)29(33)26(22(2)30-27)20-31-15-17-32(18-16-31)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,28H,15-18,20H2,1-2H3,(H,30,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.595 g/mol  logS: -5.82837  SlogP: 4.40924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146872  Sterimol/B1: 3.27963  Sterimol/B2: 3.4311  Sterimol/B3: 7.56248
  Sterimol/B4: 8.23477  Sterimol/L: 18.8236 
 
 Surface and Volume Properties
  Accessible surface: 755.849  Positive charged surface: 490.198  Negative charged surface: 260.935  Volume: 457.875
  Hydrophobic surface: 711.182  Hydrophilic surface: 44.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02605805
OTAVA-ZINC06143432