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PUBCHEM-ZINC06233908

 MMsINC code: MMs03627443
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C1N(C(C1)(C(=O)Nc1ccc(cc1)C)c1c2c([nH]c1C)cccc2)c1ccc(cc1)
C
InChI:   InChI=1/C27H25N3O2/c1-17-8-12-20(13-9-17)29-26(32)27(25-19(3)28-23-7-5-4-6-22(23)25)16-24(31)30(27)21-14-10-18(2)11-15-21/h4-15,28H,16H2,1-3H3,(H,29,32)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.8272  SlogP: 5.67556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346817  Sterimol/B1: 5.13806  Sterimol/B2: 5.51286  Sterimol/B3: 5.90285
  Sterimol/B4: 7.68781  Sterimol/L: 15.1225 
 
 Surface and Volume Properties
  Accessible surface: 686.493  Positive charged surface: 376.93  Negative charged surface: 290.889  Volume: 416
  Hydrophobic surface: 613.674  Hydrophilic surface: 72.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.