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NCID-ZINC05546243

 MMsINC code: MMs02474005
Type: Neutral
Formula: C30H31N3O2
SMILES:   O=C(Nc1ccccc1C)C1C(C(C(=O)Nc2ccccc2C)=C(N=C1C)C)c1ccccc1C
InChI:   InChI=1/C30H31N3O2/c1-18-12-6-9-15-23(18)28-26(29(34)32-24-16-10-7-13-19(24)2)21(4)31-22(5)27(28)30(35)33-25-17-11-8-14-20(25)3/h6-17,26,28H,1-5H3,(H,32,34)(H,33,35)/t26-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.597 g/mol  logS: -7.00931  SlogP: 6.33756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189464  Sterimol/B1: 2.63837  Sterimol/B2: 5.51329  Sterimol/B3: 6.01551
  Sterimol/B4: 8.51866  Sterimol/L: 18.5 
 
 Surface and Volume Properties
  Accessible surface: 731.99  Positive charged surface: 443.469  Negative charged surface: 288.522  Volume: 463.25
  Hydrophobic surface: 704.263  Hydrophilic surface: 27.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02474006
NCID-ZINC05546243