MMsINC Database Search


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MMsINC code: MMs02197258

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C1N(C(=CC(N1C(C)C)(C)C)C)c1ccccc1

InChI:

InChI=1/C16H22N2O/c1-12(2)18-15(19)17(13(3)11-16(18,4)5)14-9-7-6-8-10-14/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.037 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.25262	SlogP: 4.0194	Reactive groups: 0

Topological Properties
Globularity: 0.195345	Sterimol/B1: 2.50993	Sterimol/B2: 3.60555	Sterimol/B3: 3.64755
Sterimol/B4: 6.99182	Sterimol/L: 12.2505

Surface and Volume Properties
Accessible surface: 487.731	Positive charged surface: 315.051	Negative charged surface: 172.68	Volume: 273.625
Hydrophobic surface: 402.867	Hydrophilic surface: 84.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.