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PUBCHEM-ZINC06440213

 MMsINC code: MMs03730819
Type: Neutral
Formula: C25H24N2O2
SMILES:   o1c2c(nc1-c1cc(NC(=O)Cc3ccccc3)ccc1)cc(cc2)C(CC)C
InChI:   InChI=1/C25H24N2O2/c1-3-17(2)19-12-13-23-22(16-19)27-25(29-23)20-10-7-11-21(15-20)26-24(28)14-18-8-5-4-6-9-18/h4-13,15-17H,3,14H2,1-2H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -8.75159  SlogP: 6.18947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386804  Sterimol/B1: 2.73075  Sterimol/B2: 4.82788  Sterimol/B3: 5.25378
  Sterimol/B4: 8.36377  Sterimol/L: 18.4179 
 
 Surface and Volume Properties
  Accessible surface: 715.256  Positive charged surface: 447.459  Negative charged surface: 267.797  Volume: 388.375
  Hydrophobic surface: 597.461  Hydrophilic surface: 117.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.