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MMsINC code: MMs00125631

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C(NCCc1ccccc1)\C(=C/c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C20H17N3O/c21-13-16(12-17-14-23-19-9-5-4-8-18(17)19)20(24)22-11-10-15-6-2-1-3-7-15/h1-9,12,14,23H,10-11H2,(H,22,24)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5167 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.54306	SlogP: 3.43375	Reactive groups: 0

Topological Properties
Globularity: 0.0249753	Sterimol/B1: 3.45569	Sterimol/B2: 3.72402	Sterimol/B3: 3.84221
Sterimol/B4: 5.54373	Sterimol/L: 20.1049

Surface and Volume Properties
Accessible surface: 597.464	Positive charged surface: 318.413	Negative charged surface: 273.188	Volume: 314.25
Hydrophobic surface: 457.329	Hydrophilic surface: 140.135

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.