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IBS-ZINC02396056

MMsINC code: MMs01850337

Type: Neutral
Formula: C19H24N4O
SMILES:   O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CCC)CCCC
InChI:   InChI=1/C19H24N4O/c1-4-6-7-17(24)21-18-15-12-14-9-8-13(3)11-16(14)20-19(15)23(22-18)10-5-2/h8-9,11-12H,4-7,10H2,1-3H3,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.428 g/mol  logS: -6.14303  SlogP: 4.69802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183312  Sterimol/B1: 2.79191  Sterimol/B2: 2.8215  Sterimol/B3: 4.86807
  Sterimol/B4: 7.77463  Sterimol/L: 19.3714 
 
 Surface and Volume Properties
  Accessible surface: 650.433  Positive charged surface: 450.442  Negative charged surface: 188.356  Volume: 335.125
  Hydrophobic surface: 526.242  Hydrophilic surface: 124.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.