MMsINC Database Search


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MMsINC code: MMs01071986

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C19H20N2O/c1-12-4-6-15(7-5-12)11-20-19(22)16-8-9-18-17(10-16)13(2)14(3)21-18/h4-10,21H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9711 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.53659	SlogP: 4.28956	Reactive groups: 0

Topological Properties
Globularity: 0.0306846	Sterimol/B1: 2.98217	Sterimol/B2: 3.61677	Sterimol/B3: 3.61866
Sterimol/B4: 5.66685	Sterimol/L: 18.6579

Surface and Volume Properties
Accessible surface: 586.209	Positive charged surface: 347.779	Negative charged surface: 233.099	Volume: 305.25
Hydrophobic surface: 507.366	Hydrophilic surface: 78.843

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.