MMsINC Database Search


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MMsINC code: MMs00374447

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(N1CCN(CC1)CC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H22N2O/c1-2-20-12-14-21(15-13-20)19(22)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.087 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.22534	SlogP: 3.1313	Reactive groups: 0

Topological Properties
Globularity: 0.0554994	Sterimol/B1: 1.969	Sterimol/B2: 2.80588	Sterimol/B3: 4.01172
Sterimol/B4: 7.45064	Sterimol/L: 17.0713

Surface and Volume Properties
Accessible surface: 558.257	Positive charged surface: 356.735	Negative charged surface: 190.249	Volume: 305.75
Hydrophobic surface: 501.108	Hydrophilic surface: 57.149

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00374448
ASINEX-ZINC04819577