MMsINC Database Search


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MMsINC code: MMs03068657

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)C1N(CCC1)Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H20N2O2/c1-15(2)12-7-5-11(6-8-12)10-16-9-3-4-13(16)14(17)18/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7106 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.73196	SlogP: 2.068	Reactive groups: 0

Topological Properties
Globularity: 0.0612329	Sterimol/B1: 3.00199	Sterimol/B2: 3.36356	Sterimol/B3: 3.45203
Sterimol/B4: 5.50997	Sterimol/L: 14.4332

Surface and Volume Properties
Accessible surface: 490.694	Positive charged surface: 376.228	Negative charged surface: 114.465	Volume: 255.625
Hydrophobic surface: 400.625	Hydrophilic surface: 90.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.