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IFLAB-ZINC02974786

 MMsINC code: MMs02004305
Type: Tautomer
Formula: C24H26N6
SMILES:   n1cnc2n(cc(c2c1NN1CCN(CC1)C)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C24H26N6/c1-18-8-10-20(11-9-18)30-16-21(19-6-4-3-5-7-19)22-23(25-17-26-24(22)30)27-29-14-12-28(2)13-15-29/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.514 g/mol  logS: -6.17862  SlogP: 3.97022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515801  Sterimol/B1: 3.51151  Sterimol/B2: 3.6679  Sterimol/B3: 4.02974
  Sterimol/B4: 8.3145  Sterimol/L: 19.5558 
 
 Surface and Volume Properties
  Accessible surface: 695.677  Positive charged surface: 497.803  Negative charged surface: 192.698  Volume: 404.625
  Hydrophobic surface: 630.227  Hydrophilic surface: 65.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02004304
IFLAB-ZINC02974786