MMsINC Database Search


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MMsINC code: MMs02196520

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C23H20N2O3/c1-16-6-5-9-19(14-16)24-23(28)21(15-17-10-12-20(26)13-11-17)25-22(27)18-7-3-2-4-8-18/h2-15,26H,1H3,(H,24,28)(H,25,27)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.117 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.97868	SlogP: 4.11022	Reactive groups: 0

Topological Properties
Globularity: 0.0836253	Sterimol/B1: 2.11899	Sterimol/B2: 2.51937	Sterimol/B3: 5.32333
Sterimol/B4: 10.7661	Sterimol/L: 16.7561

Surface and Volume Properties
Accessible surface: 647.869	Positive charged surface: 368.329	Negative charged surface: 279.54	Volume: 360.75
Hydrophobic surface: 540.824	Hydrophilic surface: 107.045

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.