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MMsINC code: MMs00838617

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H20N2O3/c1-12(2)13-7-9-14(10-8-13)21-18(23)11-16-15-5-3-4-6-17(15)22-19(16)20(24)25/h3-10,12,22H,11H2,1-2H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5177 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.33292	SlogP: 4.17067	Reactive groups: 0

Topological Properties
Globularity: 0.0846917	Sterimol/B1: 3.38207	Sterimol/B2: 4.24901	Sterimol/B3: 5.51742
Sterimol/B4: 5.99014	Sterimol/L: 16.8283

Surface and Volume Properties
Accessible surface: 602.739	Positive charged surface: 369.433	Negative charged surface: 230.105	Volume: 327.625
Hydrophobic surface: 419.61	Hydrophilic surface: 183.129

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00838618
CHEMDIV-ZINC00201572