MMsINC Database Search


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MMsINC code: MMs02215821

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(NCc1cc(C)c(cc1)C)NC(C)(C)C

InChI:

InChI=1/C14H22N2O/c1-10-6-7-12(8-11(10)2)9-15-13(17)16-14(3,4)5/h6-8H,9H2,1-5H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1098 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -3.3017	SlogP: 3.16754	Reactive groups: 1

Topological Properties
Globularity: 0.0674773	Sterimol/B1: 2.98455	Sterimol/B2: 3.55211	Sterimol/B3: 4.26174
Sterimol/B4: 4.84319	Sterimol/L: 15.4632

Surface and Volume Properties
Accessible surface: 512.538	Positive charged surface: 347.663	Negative charged surface: 164.874	Volume: 255.125
Hydrophobic surface: 404.789	Hydrophilic surface: 107.749

Pharmacophoric Properties
Hydrogen bond donors: 2	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.