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PUBCHEM-ZINC05668107

 MMsINC code: MMs03340818
Type: Neutral
Formula: C23H21N4O2+
SMILES:   O(C(=O)C1C([n+]2c3c([nH]c2NC1=C)cccc3)c1c2c([nH]c1)cccc2)CC=
C
InChI:   InChI=1/C23H20N4O2/c1-3-12-29-22(28)20-14(2)25-23-26-18-10-6-7-11-19(18)27(23)21(20)16-13-24-17-9-5-4-8-15(16)17/h3-11,13,20-21,24H,1-2,12H2,(H,25,26)/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.447 g/mol  logS: -5.5017  SlogP: 3.9062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.229829  Sterimol/B1: 3.52289  Sterimol/B2: 3.91024  Sterimol/B3: 6.06765
  Sterimol/B4: 7.98382  Sterimol/L: 16.6321 
 
 Surface and Volume Properties
  Accessible surface: 654.389  Positive charged surface: 394.863  Negative charged surface: 257.029  Volume: 371
  Hydrophobic surface: 439.635  Hydrophilic surface: 214.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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.