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SIAL-ZINC05354622

MMsINC code: MMs03930326

Type: Neutral
Formula: C31H31N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2N1CCN(CC1)Cc1c2c(ccc1C)cc
cc2
InChI:   InChI=1/C31H31N5/c1-4-24-22(3)26(19-32)30-33-28-11-7-8-12-29(28)36(30)31(24)35-17-15-34(16-18-35)20-27-21(2)13-14-23-9-5-6-10-25(23)27/h5-14H,4,15-18,20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=190.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.624 g/mol  logS: -8.09981  SlogP: 6.4714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156667  Sterimol/B1: 2.3116  Sterimol/B2: 4.83604  Sterimol/B3: 4.90767
  Sterimol/B4: 10.3725  Sterimol/L: 17.5415 
 
 Surface and Volume Properties
  Accessible surface: 729.571  Positive charged surface: 427.648  Negative charged surface: 293.248  Volume: 477.625
  Hydrophobic surface: 606.149  Hydrophilic surface: 123.422
 
 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


MMs03930327
SIAL-ZINC05354622