MMsINC Database Search


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MMsINC code: MMs00281153

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1ncccc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C17H19N3O2/c1-13(10-11-14-7-3-2-4-8-14)19-16(21)17(22)20-15-9-5-6-12-18-15/h2-9,12-13H,10-11H2,1H3,(H,19,21)(H,18,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5281 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.17101	SlogP: 2.15757	Reactive groups: 0

Topological Properties
Globularity: 0.0447875	Sterimol/B1: 2.16346	Sterimol/B2: 2.49241	Sterimol/B3: 4.41805
Sterimol/B4: 7.92125	Sterimol/L: 18.0674

Surface and Volume Properties
Accessible surface: 581.253	Positive charged surface: 366.433	Negative charged surface: 214.82	Volume: 297.5
Hydrophobic surface: 457.991	Hydrophilic surface: 123.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.