MMsINC Database Search


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MMsINC code: MMs00365137

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

OC(=O)CC(Cc1cc(cc(c1)C)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H23NO3/c1-14-8-15(2)10-17(9-14)11-18(12-19(22)23)20(24)21-13-16-6-4-3-5-7-16/h3-10,18H,11-13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6058 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.94246	SlogP: 3.51961	Reactive groups: 0

Topological Properties
Globularity: 0.0708797	Sterimol/B1: 2.2264	Sterimol/B2: 3.13872	Sterimol/B3: 4.68786
Sterimol/B4: 8.5081	Sterimol/L: 16.8635

Surface and Volume Properties
Accessible surface: 610.041	Positive charged surface: 370.152	Negative charged surface: 239.89	Volume: 329.75
Hydrophobic surface: 499.984	Hydrophilic surface: 110.057

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00365138
ASINEX-ZINC04719267