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ENAMINE-ZINC03188893

 MMsINC code: MMs01300436
Type: Neutral
Formula: C25H24N5O+
SMILES:   O=C(Nc1[n+]2c3c([nH]c2c2c(n1)cccc2)cccc3)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H23N5O/c1-3-29(4-2)18-15-13-17(14-16-18)24(31)28-25-27-20-10-6-5-9-19(20)23-26-21-11-7-8-12-22(21)30(23)25/h5-16H,3-4H2,1-2H3,(H,26,27,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.501 g/mol  logS: -8.08706  SlogP: 4.5533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216522  Sterimol/B1: 2.00277  Sterimol/B2: 4.92855  Sterimol/B3: 5.48515
  Sterimol/B4: 7.86185  Sterimol/L: 18.2267 
 
 Surface and Volume Properties
  Accessible surface: 685.1  Positive charged surface: 423.702  Negative charged surface: 261.399  Volume: 403.375
  Hydrophobic surface: 523.213  Hydrophilic surface: 161.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules: no related molecules available.