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NCID-ZINC04824440

 MMsINC code: MMs02410267
Type: Neutral
Formula: C32H41N7+2
SMILES:   [NH+]1(CCC[NH+](C(C#N)c2ccc(N(C)C)cc2)C1c1ccc(N(C)C)cc1)C(C#
N)c1ccc(N(C)C)cc1
InChI:   InChI=1/C32H39N7/c1-35(2)27-14-8-24(9-15-27)30(22-33)38-20-7-21-39(32(38)26-12-18-29(19-13-26)37(5)6)31(23-34)25-10-16-28(17-11-25)36(3)4/h8-19,30-32H,7,20-21H2,1-6H3/p+2/t30-,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.729 g/mol  logS: -5.40955  SlogP: 2.87297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957861  Sterimol/B1: 2.27176  Sterimol/B2: 2.68024  Sterimol/B3: 6.16267
  Sterimol/B4: 11.5402  Sterimol/L: 20.7395 
 
 Surface and Volume Properties
  Accessible surface: 824.047  Positive charged surface: 653.24  Negative charged surface: 170.807  Volume: 560.625
  Hydrophobic surface: 709.671  Hydrophilic surface: 114.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs02410268
NCID-ZINC04824440