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MMsINC code: MMs01355991

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

OC(=O)CCc1n(c(cc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H19NO2/c1-15-7-9-17(10-8-15)21-18(12-14-20(22)23)11-13-19(21)16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5247 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -4.48078	SlogP: 4.46989	Reactive groups: 0

Topological Properties
Globularity: 0.110471	Sterimol/B1: 1.969	Sterimol/B2: 3.39343	Sterimol/B3: 3.89931
Sterimol/B4: 10.1021	Sterimol/L: 15.2633

Surface and Volume Properties
Accessible surface: 555.9	Positive charged surface: 328.959	Negative charged surface: 226.941	Volume: 311.75
Hydrophobic surface: 451.389	Hydrophilic surface: 104.511

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

MMs01355992
ENAMINE-ZINC03296185