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IBS-ZINC05488635

 MMsINC code: MMs01953322
Type: Neutral
Formula: C18H14N2O3
SMILES:   O1c2cc(\N=C/3\c4c5N(CCCc5ccc4)C\3=O)ccc2OC1
InChI:   InChI=1/C18H14N2O3/c21-18-16(19-12-6-7-14-15(9-12)23-10-22-14)13-5-1-3-11-4-2-8-20(18)17(11)13/h1,3,5-7,9H,2,4,8,10H2/b19-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -4.1941  SlogP: 2.82887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624405  Sterimol/B1: 2.50225  Sterimol/B2: 3.19954  Sterimol/B3: 3.99371
  Sterimol/B4: 7.46203  Sterimol/L: 15.4698 
 
 Surface and Volume Properties
  Accessible surface: 510.086  Positive charged surface: 333.739  Negative charged surface: 176.348  Volume: 277.375
  Hydrophobic surface: 389.697  Hydrophilic surface: 120.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.