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MMsINC code: MMs00096213

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC1CCCCC1)\C(=C\c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C18H19N3O/c19-11-13(18(22)21-15-6-2-1-3-7-15)10-14-12-20-17-9-5-4-8-16(14)17/h4-5,8-10,12,15,20H,1-3,6-7H2,(H,21,22)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2975 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.18483	SlogP: 3.52378	Reactive groups: 0

Topological Properties
Globularity: 0.0353691	Sterimol/B1: 2.47808	Sterimol/B2: 3.23071	Sterimol/B3: 4.04863
Sterimol/B4: 6.74304	Sterimol/L: 18.0489

Surface and Volume Properties
Accessible surface: 549.134	Positive charged surface: 332.86	Negative charged surface: 211.697	Volume: 294.25
Hydrophobic surface: 416.998	Hydrophilic surface: 132.136

Pharmacophoric Properties
Hydrogen bond donors: 2	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.