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MMsINC code: MMs01350199

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)N(CCC#N)C

InChI:

InChI=1/C19H21N3O3/c1-22(10-4-9-20)18(23)12-25-19(24)13-7-8-17-15(11-13)14-5-2-3-6-16(14)21-17/h7-8,11,21H,2-6,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.911 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.47119	SlogP: 2.57552	Reactive groups: 0

Topological Properties
Globularity: 0.0162034	Sterimol/B1: 1.969	Sterimol/B2: 2.50727	Sterimol/B3: 3.33924
Sterimol/B4: 6.73123	Sterimol/L: 20.9015

Surface and Volume Properties
Accessible surface: 623.68	Positive charged surface: 440.692	Negative charged surface: 177.563	Volume: 331
Hydrophobic surface: 447.264	Hydrophilic surface: 176.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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.