MMsINC Database Search


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MMsINC code: MMs00957939

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCn1c2c(cc1C)cccc2)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5696 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.29657	SlogP: 3.95454	Reactive groups: 0

Topological Properties
Globularity: 0.06547	Sterimol/B1: 2.31673	Sterimol/B2: 4.67145	Sterimol/B3: 5.672
Sterimol/B4: 5.70532	Sterimol/L: 17.4415

Surface and Volume Properties
Accessible surface: 574.482	Positive charged surface: 333.198	Negative charged surface: 235.822	Volume: 304.75
Hydrophobic surface: 526.691	Hydrophilic surface: 47.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.