MMsINC Database Search


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MMsINC code: MMs01831011

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C1N(c2ccccc2C)C(=Nc2c1cccc2)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7415 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -5.30936	SlogP: 4.87562	Reactive groups: 0

Topological Properties
Globularity: 0.166592	Sterimol/B1: 1.969	Sterimol/B2: 4.17235	Sterimol/B3: 4.27104
Sterimol/B4: 10.0948	Sterimol/L: 12.9779

Surface and Volume Properties
Accessible surface: 552.733	Positive charged surface: 343.114	Negative charged surface: 209.619	Volume: 303.375
Hydrophobic surface: 498.272	Hydrophilic surface: 54.461

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.