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NCID-ZINC05742028

 MMsINC code: MMs02493178
Type: Neutral
Formula: C20H23N3O4
SMILES:   O1C2C(OC1(C)C)C(N1C=CC(=NC1=O)N)C=C2COCc1ccccc1
InChI:   InChI=1/C20H23N3O4/c1-20(2)26-17-14(12-25-11-13-6-4-3-5-7-13)10-15(18(17)27-20)23-9-8-16(21)22-19(23)24/h3-10,15,17-18H,11-12H2,1-2H3,(H2,21,22,24)/t15-,17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=67.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -4.22711  SlogP: 2.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125757  Sterimol/B1: 2.4307  Sterimol/B2: 3.67245  Sterimol/B3: 5.4672
  Sterimol/B4: 9.87079  Sterimol/L: 15.4621 
 
 Surface and Volume Properties
  Accessible surface: 653.756  Positive charged surface: 424.33  Negative charged surface: 229.425  Volume: 351.625
  Hydrophobic surface: 449.753  Hydrophilic surface: 204.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.