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SIAL-ZINC05354622

 MMsINC code: MMs03930327
Type: Ionized
Formula: C31H32N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC)Cc1c2c(ccc
1C)cccc2
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.632 g/mol  logS: -8.07542  SlogP: 5.0543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114895  Sterimol/B1: 2.29409  Sterimol/B2: 3.89699  Sterimol/B3: 4.90949
  Sterimol/B4: 10.4271  Sterimol/L: 18.0537 
 
 Surface and Volume Properties
  Accessible surface: 755.645  Positive charged surface: 454.779  Negative charged surface: 293.945  Volume: 489.25
  Hydrophobic surface: 625.367  Hydrophilic surface: 130.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03930326
SIAL-ZINC05354622