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PUBCHEM-ZINC04734660

 MMsINC code: MMs03164059
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C)C(c2c1cccc2)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C27H25N3O2/c1-17-12-14-19(15-13-17)28-24(31)16-30-26(20-8-4-5-9-21(20)27(30)32)25-18(2)29(3)23-11-7-6-10-22(23)25/h4-15,26H,16H2,1-3H3,(H,28,31)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.28297  SlogP: 5.43374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152798  Sterimol/B1: 4.27528  Sterimol/B2: 5.69673  Sterimol/B3: 5.81669
  Sterimol/B4: 7.13597  Sterimol/L: 17.4054 
 
 Surface and Volume Properties
  Accessible surface: 716.241  Positive charged surface: 425.572  Negative charged surface: 289.356  Volume: 420
  Hydrophobic surface: 645.68  Hydrophilic surface: 70.561
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.