MMsINC Database Search


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MMsINC code: MMs00814064

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCO

InChI:

InChI=1/C20H22N2O4/c1-14-3-7-16(8-4-14)19(24)22-18(20(25)21-11-12-23)13-15-5-9-17(26-2)10-6-15/h3-10,13,23H,11-12H2,1-2H3,(H,21,25)(H,22,24)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.135 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.36461	SlogP: 1.88302	Reactive groups: 0

Topological Properties
Globularity: 0.0680706	Sterimol/B1: 2.03541	Sterimol/B2: 3.0356	Sterimol/B3: 4.15402
Sterimol/B4: 11.3938	Sterimol/L: 16.1827

Surface and Volume Properties
Accessible surface: 634.145	Positive charged surface: 421.272	Negative charged surface: 212.874	Volume: 345.125
Hydrophobic surface: 520.671	Hydrophilic surface: 113.474

Pharmacophoric Properties
Hydrogen bond donors: 3	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.