MMsINC Database Search


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MMsINC code: MMs01582247

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

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

InChI:

InChI=1/C17H19N3O2/c1-2-22-9-5-8-19-17(21)13(11-18)10-14-12-20-16-7-4-3-6-15(14)16/h3-4,6-7,10,12,20H,2,5,8-9H2,1H3,(H,19,21)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7541 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.38531	SlogP: 2.61768	Reactive groups: 0

Topological Properties
Globularity: 0.00873836	Sterimol/B1: 2.5003	Sterimol/B2: 2.96031	Sterimol/B3: 3.91058
Sterimol/B4: 4.82444	Sterimol/L: 21.1973

Surface and Volume Properties
Accessible surface: 591.662	Positive charged surface: 373.445	Negative charged surface: 212.854	Volume: 296.875
Hydrophobic surface: 418.313	Hydrophilic surface: 173.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.