MMsINC Database Search


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MMsINC code: MMs00748407

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1cccc1\C=N\NC(=O)CCCNc1cc(ccc1)C

InChI:

InChI=1/C16H19N3O2/c1-13-5-2-6-14(11-13)17-9-3-8-16(20)19-18-12-15-7-4-10-21-15/h2,4-7,10-12,17H,3,8-9H2,1H3,(H,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9265 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.67023	SlogP: 2.93042	Reactive groups: 0

Topological Properties
Globularity: 0.00502033	Sterimol/B1: 2.37749	Sterimol/B2: 2.5122	Sterimol/B3: 2.63567
Sterimol/B4: 5.80845	Sterimol/L: 21.5623

Surface and Volume Properties
Accessible surface: 598.794	Positive charged surface: 369.304	Negative charged surface: 229.49	Volume: 289.625
Hydrophobic surface: 480.281	Hydrophilic surface: 118.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.