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IBS-ZINC01409672

 MMsINC code: MMs01767514
Type: Neutral
Formula: C23H22N2O3
SMILES:   O(C(=O)c1ccccc1C)c1ccccc1\C=C\1/N=C2N(CCCCC2)C/1=O
InChI:   InChI=1/C23H22N2O3/c1-16-9-4-6-11-18(16)23(27)28-20-12-7-5-10-17(20)15-19-22(26)25-14-8-2-3-13-21(25)24-19/h4-7,9-12,15H,2-3,8,13-14H2,1H3/b19-15-

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Potential Energy
Epot(MMFF94)=116.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -5.85136  SlogP: 4.36982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860787  Sterimol/B1: 2.16505  Sterimol/B2: 4.06641  Sterimol/B3: 6.4919
  Sterimol/B4: 7.77298  Sterimol/L: 16.6981 
 
 Surface and Volume Properties
  Accessible surface: 642.754  Positive charged surface: 399.039  Negative charged surface: 243.715  Volume: 361.75
  Hydrophobic surface: 578.322  Hydrophilic surface: 64.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01767516
IBS-ZINC01409672


MMs01767515
IBS-ZINC01409672