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IFLAB-ZINC04249340

 MMsINC code: MMs02029933
Type: Neutral
Formula: C20H24N6O3
SMILES:   O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CC(CN3CCc1ccccc1)C)C
InChI:   InChI=1/C20H24N6O3/c1-13-10-24(9-8-14-6-4-3-5-7-14)19-22-17-16(25(19)11-13)18(28)26(12-15(21)27)20(29)23(17)2/h3-7,13H,8-12H2,1-2H3,(H2,21,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.451 g/mol  logS: -3.87779  SlogP: 1.34557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476876  Sterimol/B1: 2.06412  Sterimol/B2: 3.1559  Sterimol/B3: 3.56587
  Sterimol/B4: 10.6859  Sterimol/L: 18.1239 
 
 Surface and Volume Properties
  Accessible surface: 644.526  Positive charged surface: 449.475  Negative charged surface: 195.051  Volume: 369.125
  Hydrophobic surface: 426.399  Hydrophilic surface: 218.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.