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MMsINC code: MMs00483352

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

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

InChI:

InChI=1/C16H19N3O2/c1-10(17)15(20)18-11(2)16(21)19-14-8-7-12-5-3-4-6-13(12)9-14/h3-11H,17H2,1-2H3,(H,18,20)(H,19,21)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8831 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.9832	SlogP: 1.6302	Reactive groups: 0

Topological Properties
Globularity: 0.0561911	Sterimol/B1: 2.48202	Sterimol/B2: 2.61217	Sterimol/B3: 4.86829
Sterimol/B4: 6.23646	Sterimol/L: 17.0733

Surface and Volume Properties
Accessible surface: 551.526	Positive charged surface: 332.812	Negative charged surface: 207.858	Volume: 281.375
Hydrophobic surface: 382.648	Hydrophilic surface: 168.878

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00483353
BACHEM-ZINC02517161