MMsINC Database Search


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MMsINC code: MMs02215416

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(Nc1cc(ccc1)C)N(C(C)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7774 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -3.10496	SlogP: 3.64572	Reactive groups: 0

Topological Properties
Globularity: 0.101942	Sterimol/B1: 3.57164	Sterimol/B2: 3.57697	Sterimol/B3: 4.1238
Sterimol/B4: 5.74197	Sterimol/L: 13.7755

Surface and Volume Properties
Accessible surface: 478.885	Positive charged surface: 303.521	Negative charged surface: 175.364	Volume: 254.625
Hydrophobic surface: 383.259	Hydrophilic surface: 95.626

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.