MMsINC Database Search


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MMsINC code: MMs01465767

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)C#N)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C19H17N3O2/c20-12-15-6-8-16(9-7-15)13-22-18(23)17(21-19(22)24)11-10-14-4-2-1-3-5-14/h1-9,17H,10-11,13H2,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9128 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.18446	SlogP: 2.87785	Reactive groups: 0

Topological Properties
Globularity: 0.049519	Sterimol/B1: 3.36319	Sterimol/B2: 3.77145	Sterimol/B3: 4.04291
Sterimol/B4: 4.60668	Sterimol/L: 19.4701

Surface and Volume Properties
Accessible surface: 588.481	Positive charged surface: 332.07	Negative charged surface: 256.411	Volume: 311.75
Hydrophobic surface: 407.169	Hydrophilic surface: 181.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.