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NCID-ZINC05106414

 MMsINC code: MMs02442442
Type: Neutral
Formula: C25H28N2O4
SMILES:   OC1C(CCN(C(=O)c2ccccc2)C1Cc1c2c([nH]c1)cccc2)CC(OCC)=O
InChI:   InChI=1/C25H28N2O4/c1-2-31-23(28)15-18-12-13-27(25(30)17-8-4-3-5-9-17)22(24(18)29)14-19-16-26-21-11-7-6-10-20(19)21/h3-11,16,18,22,24,26,29H,2,12-15H2,1H3/t18-,22+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.38599  SlogP: 3.55537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132414  Sterimol/B1: 2.67575  Sterimol/B2: 4.34918  Sterimol/B3: 4.54082
  Sterimol/B4: 12.4807  Sterimol/L: 16.704 
 
 Surface and Volume Properties
  Accessible surface: 701.126  Positive charged surface: 456.386  Negative charged surface: 240.84  Volume: 408.875
  Hydrophobic surface: 567.696  Hydrophilic surface: 133.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.