MMsINC Database Search


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MMsINC code: MMs00748418

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1cccc1\C=N\NC(=O)CCCNc1ccc(cc1)C

InChI:

InChI=1/C16H19N3O2/c1-13-6-8-14(9-7-13)17-10-2-5-16(20)19-18-12-15-4-3-11-21-15/h3-4,6-9,11-12,17H,2,5,10H2,1H3,(H,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8928 kcal/mol

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

Topological Properties
Globularity: 0.00487787	Sterimol/B1: 2.37848	Sterimol/B2: 2.51227	Sterimol/B3: 3.11769
Sterimol/B4: 4.61351	Sterimol/L: 21.9225

Surface and Volume Properties
Accessible surface: 602.303	Positive charged surface: 373.369	Negative charged surface: 228.934	Volume: 288
Hydrophobic surface: 481.58	Hydrophilic surface: 120.723

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.