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PUBCHEM-ZINC06016892

 MMsINC code: MMs03492957
Type: Neutral
Formula: C25H22N5O+
SMILES:   O=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)c1ccc(-[n+]2[nH]c(cc2C)C)cc
1
InChI:   InChI=1/C25H21N5O/c1-16-15-17(2)30(29-16)19-13-11-18(12-14-19)25(31)28-21-8-4-3-7-20(21)24-26-22-9-5-6-10-23(22)27-24/h3-15H,1-2H3,(H2,26,27,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.485 g/mol  logS: -7.21653  SlogP: 4.70384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477042  Sterimol/B1: 2.17926  Sterimol/B2: 5.81944  Sterimol/B3: 6.75584
  Sterimol/B4: 7.00691  Sterimol/L: 18.2673 
 
 Surface and Volume Properties
  Accessible surface: 688.065  Positive charged surface: 404.971  Negative charged surface: 283.094  Volume: 397
  Hydrophobic surface: 600.576  Hydrophilic surface: 87.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.