MMsINC Database Search


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MMsINC code: MMs00631631

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C1NC(=NC(C)=C1CCC(C)C)Nc1ccccc1

InChI:

InChI=1/C16H21N3O/c1-11(2)9-10-14-12(3)17-16(19-15(14)20)18-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3973 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -4.71567	SlogP: 3.2945	Reactive groups: 0

Topological Properties
Globularity: 0.0504501	Sterimol/B1: 2.57264	Sterimol/B2: 2.59477	Sterimol/B3: 4.76999
Sterimol/B4: 6.13949	Sterimol/L: 16.4453

Surface and Volume Properties
Accessible surface: 532.036	Positive charged surface: 346.839	Negative charged surface: 185.197	Volume: 280.125
Hydrophobic surface: 395.097	Hydrophilic surface: 136.939

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.