MMsINC Database Search


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MMsINC code: MMs02161635

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CCC=C

InChI:

InChI=1/C19H18N2O/c1-2-3-13-21-17-12-8-7-11-16(17)19(20-14-18(21)22)15-9-5-4-6-10-15/h2,4-12H,1,3,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.736 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.489	SlogP: 3.4467	Reactive groups: 0

Topological Properties
Globularity: 0.273441	Sterimol/B1: 2.27505	Sterimol/B2: 3.08826	Sterimol/B3: 6.63271
Sterimol/B4: 8.32556	Sterimol/L: 13.843

Surface and Volume Properties
Accessible surface: 536.777	Positive charged surface: 315.603	Negative charged surface: 221.174	Volume: 295.375
Hydrophobic surface: 442.945	Hydrophilic surface: 93.832

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.