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TIMTEC-ZINC01080550

 MMsINC code: MMs03946953
Type: Neutral
Formula: C28H22N3O+
SMILES:   O=C(C=1C([n+]2c3c([nH]c2NC=1C)cccc3)c1c2c(ccc1)cccc2)c1ccccc
1
InChI:   InChI=1/C28H21N3O/c1-18-25(27(32)20-11-3-2-4-12-20)26(22-15-9-13-19-10-5-6-14-21(19)22)31-24-17-8-7-16-23(24)30-28(31)29-18/h2-17,26H,1H3,(H,29,30,32)/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.504 g/mol  logS: -8.55459  SlogP: 5.8759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.457554  Sterimol/B1: 2.20688  Sterimol/B2: 3.01632  Sterimol/B3: 7.26319
  Sterimol/B4: 10.2716  Sterimol/L: 14.7223 
 
 Surface and Volume Properties
  Accessible surface: 647.388  Positive charged surface: 373.267  Negative charged surface: 269.051  Volume: 409
  Hydrophobic surface: 563.822  Hydrophilic surface: 83.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.