MMsINC Database Search


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MMsINC code: MMs00273388

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

OC(=O)\C=C\c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C19H21NO2/c1-2-3-4-5-16-8-12-18(20-14-16)17-10-6-15(7-11-17)9-13-19(21)22/h6-14H,2-5H2,1H3,(H,21,22)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.563 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.21849	SlogP: 4.57907	Reactive groups: 0

Topological Properties
Globularity: 0.0255154	Sterimol/B1: 2.43913	Sterimol/B2: 3.23188	Sterimol/B3: 4.33454
Sterimol/B4: 4.38372	Sterimol/L: 21.4823

Surface and Volume Properties
Accessible surface: 595.72	Positive charged surface: 365.746	Negative charged surface: 224.796	Volume: 308.25
Hydrophobic surface: 457.783	Hydrophilic surface: 137.937

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00273389
ASINEX-ZINC02494756