MMsINC Database Search


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MMsINC code: MMs01412317

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(NC(CC)(C)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H22N2O/c1-6-14(2,3)15-13(17)11-7-9-12(10-8-11)16(4)5/h7-10H,6H2,1-5H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7913 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.64182	SlogP: 2.671	Reactive groups: 0

Topological Properties
Globularity: 0.0401935	Sterimol/B1: 2.79883	Sterimol/B2: 3.62381	Sterimol/B3: 3.62444
Sterimol/B4: 5.05403	Sterimol/L: 15.5228

Surface and Volume Properties
Accessible surface: 483.858	Positive charged surface: 352.407	Negative charged surface: 131.452	Volume: 257.75
Hydrophobic surface: 408.517	Hydrophilic surface: 75.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.