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ASINEX-ZINC02734496

 MMsINC code: MMs00276998
Type: Tautomer
Formula: C28H32N4+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)Cc1cc2c3c(n(c2cc1)CC)
cccc3
InChI:   InChI=1/C28H30N4/c1-2-32-27-10-6-4-8-24(27)25-17-21(11-12-28(25)32)19-30-13-15-31(16-14-30)20-22-18-29-26-9-5-3-7-23(22)26/h3-12,17-18,29H,2,13-16,19-20H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.592 g/mol  logS: -5.66988  SlogP: 3.5785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119161  Sterimol/B1: 3.28192  Sterimol/B2: 3.313  Sterimol/B3: 6.93663
  Sterimol/B4: 8.86094  Sterimol/L: 18.11 
 
 Surface and Volume Properties
  Accessible surface: 746.329  Positive charged surface: 507.001  Negative charged surface: 225.479  Volume: 449.25
  Hydrophobic surface: 639.619  Hydrophilic surface: 106.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00276997
ASINEX-ZINC02734496