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NCID-ZINC05545734

 MMsINC code: MMs02473811
Type: Neutral
Formula: C30H31N3O2
SMILES:   O=C(Nc1ccccc1)C1C(C(C(=O)Nc2ccccc2)=C(N=C1C)C)c1ccc(cc1)C(C)
C
InChI:   InChI=1/C30H31N3O2/c1-19(2)22-15-17-23(18-16-22)28-26(29(34)32-24-11-7-5-8-12-24)20(3)31-21(4)27(28)30(35)33-25-13-9-6-10-14-25/h5-19,26,28H,1-4H3,(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)=175.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.597 g/mol  logS: -7.71881  SlogP: 6.5357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225693  Sterimol/B1: 3.14833  Sterimol/B2: 4.11047  Sterimol/B3: 7.68021
  Sterimol/B4: 9.54473  Sterimol/L: 18.5283 
 
 Surface and Volume Properties
  Accessible surface: 767.727  Positive charged surface: 473.261  Negative charged surface: 294.466  Volume: 468.25
  Hydrophobic surface: 687.447  Hydrophilic surface: 80.28
 
 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


MMs02473812
NCID-ZINC05545734