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CHEMDIV-ZINC04936104

 MMsINC code: MMs00970876
Type: Neutral
Formula: C20H25N5O
SMILES:   O=C(NC(CCc1ccccc1)C)CCC=1C(=Nc2n(ncn2)C=1C)C
InChI:   InChI=1/C20H25N5O/c1-14(9-10-17-7-5-4-6-8-17)23-19(26)12-11-18-15(2)24-20-21-13-22-25(20)16(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,23,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=80.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -3.97405  SlogP: 3.53277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659885  Sterimol/B1: 2.67197  Sterimol/B2: 3.13384  Sterimol/B3: 5.44091
  Sterimol/B4: 7.42651  Sterimol/L: 18.524 
 
 Surface and Volume Properties
  Accessible surface: 654.403  Positive charged surface: 413.667  Negative charged surface: 240.736  Volume: 354.375
  Hydrophobic surface: 489.357  Hydrophilic surface: 165.046
 
 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.