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NCID-ZINC05849725

 MMsINC code: MMs02507565
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6162 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: 0.0794627  Sterimol/B1: 3.22247  Sterimol/B2: 4.10448  Sterimol/B3: 4.64804
  Sterimol/B4: 5.73802  Sterimol/L: 18.703 
 
 Surface and Volume Properties
  Accessible surface: 624.31  Positive charged surface: 431.599  Negative charged surface: 192.712  Volume: 338.375
  Hydrophobic surface: 472.763  Hydrophilic surface: 151.547
 
 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.