MMsINC Database Search


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MMsINC code: MMs01520357

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(Nc1cc(ccc1C)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O/c1-13-7-8-14(2)18(11-13)21-19(22)10-9-15-12-20-17-6-4-3-5-16(15)17/h3-8,11-12,20H,9-10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2164 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.22255	SlogP: 4.35601	Reactive groups: 0

Topological Properties
Globularity: 0.0750747	Sterimol/B1: 2.13925	Sterimol/B2: 3.5253	Sterimol/B3: 4.60013
Sterimol/B4: 7.56506	Sterimol/L: 16.8534

Surface and Volume Properties
Accessible surface: 573.322	Positive charged surface: 352.724	Negative charged surface: 215.959	Volume: 300.875
Hydrophobic surface: 495.824	Hydrophilic surface: 77.498

Pharmacophoric Properties
Hydrogen bond donors: 2	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.