MMsINC Database Search


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MMsINC code: MMs03652519

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CCCC)c1ccc(cc1)C(O\N=C(\C)/c1ccc(cc1)C)=O

InChI:

InChI=1/C20H23NO3/c1-4-5-14-23-19-12-10-18(11-13-19)20(22)24-21-16(3)17-8-6-15(2)7-9-17/h6-13H,4-5,14H2,1-3H3/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.283 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.55688	SlogP: 4.75492	Reactive groups: 0

Topological Properties
Globularity: 0.0232138	Sterimol/B1: 2.70076	Sterimol/B2: 3.35822	Sterimol/B3: 4.6518
Sterimol/B4: 7.62522	Sterimol/L: 17.7893

Surface and Volume Properties
Accessible surface: 638.703	Positive charged surface: 405.087	Negative charged surface: 233.616	Volume: 336.875
Hydrophobic surface: 551.963	Hydrophilic surface: 86.74

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: no related molecules available.