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TIMTEC-ZINC01060819

 MMsINC code: MMs03946789
Type: Neutral
Formula: C25H24N5O+
SMILES:   O=C(Nc1ccc(cc1C)C)C=1C([n+]2c3c([nH]c2NC=1C)cccc3)c1ccncc1
InChI:   InChI=1/C25H23N5O/c1-15-8-9-19(16(2)14-15)28-24(31)22-17(3)27-25-29-20-6-4-5-7-21(20)30(25)23(22)18-10-12-26-13-11-18/h4-14,23H,1-3H3,(H2,27,28,29,31)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.501 g/mol  logS: -5.95014  SlogP: 4.49034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122639  Sterimol/B1: 2.53836  Sterimol/B2: 5.7243  Sterimol/B3: 5.85483
  Sterimol/B4: 6.29176  Sterimol/L: 18.3618 
 
 Surface and Volume Properties
  Accessible surface: 657.608  Positive charged surface: 437.162  Negative charged surface: 220.445  Volume: 400.875
  Hydrophobic surface: 550.911  Hydrophilic surface: 106.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.