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ASINEX-ZINC00872096

MMsINC code: MMs00202241

Type: Neutral
Formula: C29H35N3O2
SMILES:   O=C1C2=C(N(C3=C(C2c2cn(nc2C)C)C(=O)CC(C3)(C)C)c2ccc(cc2)C)CC
(C1)(C)C
InChI:   InChI=1/C29H35N3O2/c1-17-8-10-19(11-9-17)32-21-12-28(3,4)14-23(33)26(21)25(20-16-31(7)30-18(20)2)27-22(32)13-29(5,6)15-24(27)34/h8-11,16,25H,12-15H2,1-7H3

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Potential Energy
Epot(MMFF94)=114.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.618 g/mol  logS: -6.39682  SlogP: 6.28634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.534611  Sterimol/B1: 4.1388  Sterimol/B2: 6.83761  Sterimol/B3: 6.89248
  Sterimol/B4: 7.42178  Sterimol/L: 15.6195 
 
 Surface and Volume Properties
  Accessible surface: 713.702  Positive charged surface: 489.238  Negative charged surface: 224.464  Volume: 466.5
  Hydrophobic surface: 579.995  Hydrophilic surface: 133.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.