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MMsINC code: MMs01255186

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)N)C(C)C

InChI:

InChI=1/C16H19N3O2/c1-10(2)14(19-16(17)21)15(20)18-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,1-2H3,(H,18,20)(H3,17,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6386 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.31538	SlogP: 2.4712	Reactive groups: 0

Topological Properties
Globularity: 0.0900255	Sterimol/B1: 2.11261	Sterimol/B2: 2.95314	Sterimol/B3: 5.09114
Sterimol/B4: 5.85692	Sterimol/L: 15.9146

Surface and Volume Properties
Accessible surface: 531.52	Positive charged surface: 319.842	Negative charged surface: 200.748	Volume: 279.625
Hydrophobic surface: 353.888	Hydrophilic surface: 177.632

Pharmacophoric Properties
Hydrogen bond donors: 3	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.