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NCID-ZINC05390317

 MMsINC code: MMs02458294
Type: Neutral
Formula: C32H45N6+
SMILES:   [nH+]1c2c(ccc(N(C)C)c2)c(NCCCCCCCCNc2cc(nc3c2ccc(N(C)C)c3)C)
cc1C
InChI:   InChI=1/C32H44N6/c1-23-19-29(27-15-13-25(37(3)4)21-31(27)35-23)33-17-11-9-7-8-10-12-18-34-30-20-24(2)36-32-22-26(38(5)6)14-16-28(30)32/h13-16,19-22H,7-12,17-18H2,1-6H3,(H,33,35)(H,34,36)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.754 g/mol  logS: -6.24395  SlogP: 6.81554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00368301  Sterimol/B1: 1.969  Sterimol/B2: 2.38451  Sterimol/B3: 2.40437
  Sterimol/B4: 11.0813  Sterimol/L: 30.9248 
 
 Surface and Volume Properties
  Accessible surface: 1000.86  Positive charged surface: 799.008  Negative charged surface: 189.039  Volume: 560.75
  Hydrophobic surface: 930.041  Hydrophilic surface: 70.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02458295
NCID-ZINC05390317