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NCID-ZINC01570580

 MMsINC code: MMs02230889
Type: Tautomer
Formula: C30H40N6
SMILES:   n1c2c(ccc(N(C)C)c2)c(NCCCCCCNc2cc(nc3c2ccc(N(C)C)c3)C)cc1C
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.692 g/mol  logS: -5.2379  SlogP: 6.61624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00440617  Sterimol/B1: 1.969  Sterimol/B2: 2.46677  Sterimol/B3: 2.57903
  Sterimol/B4: 11.1373  Sterimol/L: 28.0468 
 
 Surface and Volume Properties
  Accessible surface: 903.826  Positive charged surface: 703.233  Negative charged surface: 190.355  Volume: 517.25
  Hydrophobic surface: 846.82  Hydrophilic surface: 57.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02230888
NCID-ZINC01570580