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MMsINC code: MMs02410073

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)\C=C(\Nc1ccc(cc1)Cc1ccc(NC(=O)C)cc1)/C)C

InChI:

InChI=1/C20H22N2O3/c1-14(12-20(24)25-3)21-18-8-4-16(5-9-18)13-17-6-10-19(11-7-17)22-15(2)23/h4-12,21H,13H2,1-3H3,(H,22,23)/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.62 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.49407	SlogP: 3.72447	Reactive groups: 0

Topological Properties
Globularity: 0.0992772	Sterimol/B1: 2.51523	Sterimol/B2: 3.49193	Sterimol/B3: 5.62235
Sterimol/B4: 8.15976	Sterimol/L: 16.9519

Surface and Volume Properties
Accessible surface: 636.665	Positive charged surface: 421.304	Negative charged surface: 215.362	Volume: 340.5
Hydrophobic surface: 538.935	Hydrophilic surface: 97.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02410074
NCID-ZINC04823737