MMsINC Database Search


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MMsINC code: MMs02846378

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

Oc1cc-2c(cc1CN(CC)CC)C(=O)c1c-2cccc1

InChI:

InChI=1/C18H19NO2/c1-3-19(4-2)11-12-9-16-15(10-17(12)20)13-7-5-6-8-14(13)18(16)21/h5-10,20H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9458 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.40249	SlogP: 3.7118	Reactive groups: 0

Topological Properties
Globularity: 0.0498761	Sterimol/B1: 2.35689	Sterimol/B2: 3.47029	Sterimol/B3: 4.39862
Sterimol/B4: 5.60541	Sterimol/L: 16.2056

Surface and Volume Properties
Accessible surface: 521.677	Positive charged surface: 321.353	Negative charged surface: 189.237	Volume: 283.5
Hydrophobic surface: 393.757	Hydrophilic surface: 127.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02846379
PUBCHEM-ZINC02006250