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NCID-ZINC01603504

 MMsINC code: MMs02256173
Type: Neutral
Formula: C21H24N4O4
SMILES:   O(C(=O)C)c1nc2c(CCC2)c(N)c1Cc1c(N)c2CCCc2nc1OC(=O)C
InChI:   InChI=1/C21H24N4O4/c1-10(26)28-20-14(18(22)12-5-3-7-16(12)24-20)9-15-19(23)13-6-4-8-17(13)25-21(15)29-11(2)27/h3-9H2,1-2H3,(H2,22,24)(H2,23,25)

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Potential Energy
Epot(MMFF94)=134.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -2.59003  SlogP: 2.05965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13074  Sterimol/B1: 2.41367  Sterimol/B2: 3.45028  Sterimol/B3: 4.52225
  Sterimol/B4: 12.2363  Sterimol/L: 15.1727 
 
 Surface and Volume Properties
  Accessible surface: 621.452  Positive charged surface: 447.971  Negative charged surface: 173.481  Volume: 365.125
  Hydrophobic surface: 492.397  Hydrophilic surface: 129.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.