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NCID-ZINC01653348

 MMsINC code: MMs02292381
Type: Neutral
Formula: C18H23N3O5
SMILES:   O1N(CCO)C(CC1N1C=C(C)C(=O)NC1=O)COCc1ccccc1
InChI:   InChI=1/C18H23N3O5/c1-13-10-20(18(24)19-17(13)23)16-9-15(21(26-16)7-8-22)12-25-11-14-5-3-2-4-6-14/h2-6,10,15-16,22H,7-9,11-12H2,1H3,(H,19,23,24)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=49.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.398 g/mol  logS: -2.17886  SlogP: 1.2495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0513787  Sterimol/B1: 2.93284  Sterimol/B2: 3.79135  Sterimol/B3: 4.36009
  Sterimol/B4: 6.14667  Sterimol/L: 18.4932 
 
 Surface and Volume Properties
  Accessible surface: 634.734  Positive charged surface: 439.239  Negative charged surface: 195.495  Volume: 339
  Hydrophobic surface: 473.115  Hydrophilic surface: 161.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.