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IBS-ZINC05156805

 MMsINC code: MMs01925376
Type: Neutral
Formula: C24H21N3O2
SMILES:   O1C=2N=CN(CCCO)C(=N)C=2C(c2c3c(ccc12)cccc3)c1ccccc1
InChI:   InChI=1/C24H21N3O2/c25-23-22-20(17-8-2-1-3-9-17)21-18-10-5-4-7-16(18)11-12-19(21)29-24(22)26-15-27(23)13-6-14-28/h1-5,7-12,15,20,25,28H,6,13-14H2/b25-23+/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=79.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.89037  SlogP: 4.27927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126345  Sterimol/B1: 2.5148  Sterimol/B2: 3.19418  Sterimol/B3: 5.88732
  Sterimol/B4: 8.48525  Sterimol/L: 17.2838 
 
 Surface and Volume Properties
  Accessible surface: 629.372  Positive charged surface: 388.205  Negative charged surface: 232.086  Volume: 368.625
  Hydrophobic surface: 495.403  Hydrophilic surface: 133.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.