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IBS-ZINC05219659

 MMsINC code: MMs01932807
Type: Neutral
Formula: C24H21N3O2
SMILES:   O1C=2N=CN(CCCO)C(=N)C=2C(c2c1c1c(cc2)cccc1)c1ccccc1
InChI:   InChI=1/C24H21N3O2/c25-23-21-20(17-8-2-1-3-9-17)19-12-11-16-7-4-5-10-18(16)22(19)29-24(21)26-15-27(23)13-6-14-28/h1-5,7-12,15,20,25,28H,6,13-14H2/b25-23+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4174 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: 0.117728  Sterimol/B1: 2.45107  Sterimol/B2: 3.18582  Sterimol/B3: 5.24585
  Sterimol/B4: 9.81915  Sterimol/L: 17.5141 
 
 Surface and Volume Properties
  Accessible surface: 645.196  Positive charged surface: 397.721  Negative charged surface: 235.233  Volume: 370.875
  Hydrophobic surface: 511.609  Hydrophilic surface: 133.587
 
 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.