MMsINC Database Search


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MMsINC code: MMs01389865

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)C#N)C(=O)N(C1C)c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O2/c1-13-3-9-17(10-4-13)22-14(2)18(23)21(19(22)24)12-16-7-5-15(11-20)6-8-16/h3-10,14H,12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3237 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.67232	SlogP: 3.4904	Reactive groups: 0

Topological Properties
Globularity: 0.0822852	Sterimol/B1: 3.05546	Sterimol/B2: 3.84693	Sterimol/B3: 4.35995
Sterimol/B4: 7.31648	Sterimol/L: 16.8049

Surface and Volume Properties
Accessible surface: 565.916	Positive charged surface: 313.292	Negative charged surface: 252.624	Volume: 310
Hydrophobic surface: 410.154	Hydrophilic surface: 155.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.