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ASINEX-ZINC01425347

 MMsINC code: MMs00254179
Type: Neutral
Formula: C21H18N2O3
SMILES:   OC1(c2cc(ccc2NC1=O)C)CC(=O)c1cc(-n2cccc2)ccc1
InChI:   InChI=1/C21H18N2O3/c1-14-7-8-18-17(11-14)21(26,20(25)22-18)13-19(24)15-5-4-6-16(12-15)23-9-2-3-10-23/h2-12,26H,13H2,1H3,(H,22,25)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=93.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -4.12301  SlogP: 3.50992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395762  Sterimol/B1: 2.66779  Sterimol/B2: 2.9005  Sterimol/B3: 4.21731
  Sterimol/B4: 6.66773  Sterimol/L: 18.7211 
 
 Surface and Volume Properties
  Accessible surface: 598.056  Positive charged surface: 314.499  Negative charged surface: 283.557  Volume: 328.625
  Hydrophobic surface: 448.33  Hydrophilic surface: 149.726
 
 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.