MMsINC Database Search


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MMsINC code: MMs02673149

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CCC(C)C

InChI:

InChI=1/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8769 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.25344	SlogP: 2.9555	Reactive groups: 0

Topological Properties
Globularity: 0.0219535	Sterimol/B1: 2.3844	Sterimol/B2: 3.47772	Sterimol/B3: 3.6513
Sterimol/B4: 4.6416	Sterimol/L: 17

Surface and Volume Properties
Accessible surface: 510.788	Positive charged surface: 381.022	Negative charged surface: 129.766	Volume: 253.625
Hydrophobic surface: 430.376	Hydrophilic surface: 80.412

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.