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MMsINC code: MMs00434057

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C(NC(C)c1ccccc1)\C(=C/c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C20H17N3O/c1-14(15-7-3-2-4-8-15)23-20(24)16(12-21)11-17-13-22-19-10-6-5-9-18(17)19/h2-11,13-14,22H,1H3,(H,23,24)/b16-11+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3703 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.8088	SlogP: 4.04778	Reactive groups: 0

Topological Properties
Globularity: 0.0299824	Sterimol/B1: 2.13614	Sterimol/B2: 2.36563	Sterimol/B3: 4.72583
Sterimol/B4: 6.37574	Sterimol/L: 18.4658

Surface and Volume Properties
Accessible surface: 589.5	Positive charged surface: 301.004	Negative charged surface: 282.537	Volume: 315
Hydrophobic surface: 439.76	Hydrophilic surface: 149.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.