MMsINC Database Search


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MMsINC code: MMs02798367

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

OC1(CCN(CC1)C(=O)CCc1ccccc1)c1cccnc1

InChI:

InChI=1/C19H22N2O2/c22-18(9-8-16-5-2-1-3-6-16)21-13-10-19(23,11-14-21)17-7-4-12-20-15-17/h1-7,12,15,23H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1985 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -2.22801	SlogP: 2.83587	Reactive groups: 0

Topological Properties
Globularity: 0.080005	Sterimol/B1: 2.79357	Sterimol/B2: 3.22557	Sterimol/B3: 3.97895
Sterimol/B4: 6.06168	Sterimol/L: 17.3802

Surface and Volume Properties
Accessible surface: 568.328	Positive charged surface: 386.641	Negative charged surface: 181.687	Volume: 314.625
Hydrophobic surface: 495.778	Hydrophilic surface: 72.55

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: no related molecules available.