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CHEMBRIDGE-ZINC02989014

 MMsINC code: MMs00746701
Type: Neutral
Formula: C25H28N2O3
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1ccc(cc1)C(=O)Nc1c(cccc1CC)CC
InChI:   InChI=1/C25H28N2O3/c1-3-16-8-7-9-17(4-2)22(16)26-23(28)18-12-14-19(15-13-18)27-24(29)20-10-5-6-11-21(20)25(27)30/h7-9,12-15,20-21H,3-6,10-11H2,1-2H3,(H,26,28)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -6.43428  SlogP: 4.74324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042858  Sterimol/B1: 2.35561  Sterimol/B2: 3.23446  Sterimol/B3: 3.92048
  Sterimol/B4: 9.02319  Sterimol/L: 20.1186 
 
 Surface and Volume Properties
  Accessible surface: 682.574  Positive charged surface: 429.234  Negative charged surface: 253.34  Volume: 400.125
  Hydrophobic surface: 555.786  Hydrophilic surface: 126.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.