MMsINC Database Search


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MMsINC code: MMs03024473

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

o1c(c(nc1N(CC)CC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H20N2O/c1-3-21(4-2)19-20-17(15-11-7-5-8-12-15)18(22-19)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.854 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -6.17334	SlogP: 4.8548	Reactive groups: 0

Topological Properties
Globularity: 0.0869264	Sterimol/B1: 2.32482	Sterimol/B2: 3.96495	Sterimol/B3: 4.48015
Sterimol/B4: 8.12248	Sterimol/L: 12.4356

Surface and Volume Properties
Accessible surface: 557.721	Positive charged surface: 362.747	Negative charged surface: 194.974	Volume: 307.75
Hydrophobic surface: 483.837	Hydrophilic surface: 73.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.