MMsINC Database Search


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MMsINC code: MMs01747443

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3788 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -5.26806	SlogP: 4.79394	Reactive groups: 0

Topological Properties
Globularity: 0.129819	Sterimol/B1: 2.41101	Sterimol/B2: 3.93868	Sterimol/B3: 4.45156
Sterimol/B4: 9.32353	Sterimol/L: 15.1211

Surface and Volume Properties
Accessible surface: 551.426	Positive charged surface: 342.097	Negative charged surface: 209.329	Volume: 302.125
Hydrophobic surface: 497.082	Hydrophilic surface: 54.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.