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OTAVA-ZINC06143425

MMsINC code: MMs02605792

Type: Ionized
Formula: C32H38N3O2+
SMILES:   O(CC(C)C)c1cc2c(nc(C)c(CN3CC[NH+](CC3)C(c3ccccc3)c3ccccc3)c2
O)cc1
InChI:   InChI=1/C32H37N3O2/c1-23(2)22-37-27-14-15-30-28(20-27)32(36)29(24(3)33-30)21-34-16-18-35(19-17-34)31(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,23,31H,16-19,21-22H2,1-3H3,(H,33,36)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.675 g/mol  logS: -6.13558  SlogP: 5.13562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543055  Sterimol/B1: 2.25483  Sterimol/B2: 2.929  Sterimol/B3: 5.53534
  Sterimol/B4: 11.3695  Sterimol/L: 23.504 
 
 Surface and Volume Properties
  Accessible surface: 858.471  Positive charged surface: 585.679  Negative charged surface: 267.973  Volume: 520.75
  Hydrophobic surface: 755.997  Hydrophilic surface: 102.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0

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MMs02605791
OTAVA-ZINC06143425