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NCID-ZINC01570580

 MMsINC code: MMs02230888
Type: Neutral
Formula: C30H41N6+
SMILES:   [nH+]1c2c(ccc(N(C)C)c2)c(NCCCCCCNc2cc(nc3c2ccc(N(C)C)c3)C)cc
1C
InChI:   InChI=1/C30H40N6/c1-21-17-27(25-13-11-23(35(3)4)19-29(25)33-21)31-15-9-7-8-10-16-32-28-18-22(2)34-30-20-24(36(5)6)12-14-26(28)30/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,31,33)(H,32,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.7 g/mol  logS: -5.21351  SlogP: 6.03534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00417237  Sterimol/B1: 1.969  Sterimol/B2: 2.38575  Sterimol/B3: 2.48117
  Sterimol/B4: 11.1421  Sterimol/L: 28.5393 
 
 Surface and Volume Properties
  Accessible surface: 925.772  Positive charged surface: 732.965  Negative charged surface: 181.736  Volume: 521.875
  Hydrophobic surface: 858.856  Hydrophilic surface: 66.916
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02230889
NCID-ZINC01570580