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PUBCHEM-ZINC01124968

 MMsINC code: MMs02775200
Type: Neutral
Formula: C20H19N3O4
SMILES:   O1CCCC1CN1C(=O)c2c(ccc(c2)C(=O)Nc2nccc(c2)C)C1=O
InChI:   InChI=1/C20H19N3O4/c1-12-6-7-21-17(9-12)22-18(24)13-4-5-15-16(10-13)20(26)23(19(15)25)11-14-3-2-8-27-14/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,21,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.12678  SlogP: 2.41732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210242  Sterimol/B1: 3.33305  Sterimol/B2: 3.75972  Sterimol/B3: 4.10917
  Sterimol/B4: 5.35374  Sterimol/L: 20.6236 
 
 Surface and Volume Properties
  Accessible surface: 628.611  Positive charged surface: 421.241  Negative charged surface: 207.37  Volume: 337
  Hydrophobic surface: 499.263  Hydrophilic surface: 129.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.