MMsINC Database Search


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MMsINC code: MMs03290679

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

OC(c1cc(ccc1)C)c1n(Cc2ccccc2)c(nc1)C

InChI:

InChI=1/C19H20N2O/c1-14-7-6-10-17(11-14)19(22)18-12-20-15(2)21(18)13-16-8-4-3-5-9-16/h3-12,19,22H,13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5777 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.80906	SlogP: 3.99184	Reactive groups: 0

Topological Properties
Globularity: 0.210663	Sterimol/B1: 2.38678	Sterimol/B2: 2.54536	Sterimol/B3: 6.26396
Sterimol/B4: 7.13423	Sterimol/L: 14.4035

Surface and Volume Properties
Accessible surface: 542.014	Positive charged surface: 311.682	Negative charged surface: 230.332	Volume: 301.75
Hydrophobic surface: 478.489	Hydrophilic surface: 63.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.