MMsINC Database Search


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MMsINC code: MMs01707116

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(C)C)CCCNC(=O)Cc1ccccc1

InChI:

InChI=1/C14H21NO2/c1-12(2)17-10-6-9-15-14(16)11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.98 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.59131	SlogP: 2.16037	Reactive groups: 0

Topological Properties
Globularity: 0.038014	Sterimol/B1: 2.64457	Sterimol/B2: 3.0494	Sterimol/B3: 3.57548
Sterimol/B4: 4.80193	Sterimol/L: 18.0072

Surface and Volume Properties
Accessible surface: 536.1	Positive charged surface: 374.993	Negative charged surface: 161.107	Volume: 256.125
Hydrophobic surface: 444.625	Hydrophilic surface: 91.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.