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PUBCHEM-ZINC06238238

 MMsINC code: MMs03629715
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C\1/CC(CC=C/1C)C(C)=C)c1ccccc1C
InChI:   InChI=1/C25H27N3O2/c1-16(2)20-10-9-18(4)23(15-20)27-28-24(29)19-11-13-21(14-12-19)26-25(30)22-8-6-5-7-17(22)3/h5-9,11-14,20H,1,10,15H2,2-4H3,(H,26,30)(H,28,29)/b27-23+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -6.47187  SlogP: 5.26552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194827  Sterimol/B1: 2.99502  Sterimol/B2: 3.44206  Sterimol/B3: 3.88915
  Sterimol/B4: 8.31812  Sterimol/L: 20.6651 
 
 Surface and Volume Properties
  Accessible surface: 722.922  Positive charged surface: 425.565  Negative charged surface: 297.357  Volume: 407.75
  Hydrophobic surface: 589.662  Hydrophilic surface: 133.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.