MMsINC Database Search


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MMsINC code: MMs02337601

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

OC(CN(C(=O)c1ccccc1)C(C)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=244.648 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.53132	SlogP: 2.3081	Reactive groups: 0

Topological Properties
Globularity: 0.183953	Sterimol/B1: 2.29378	Sterimol/B2: 3.01946	Sterimol/B3: 4.44013
Sterimol/B4: 6.89031	Sterimol/L: 12.383

Surface and Volume Properties
Accessible surface: 434.523	Positive charged surface: 276.832	Negative charged surface: 157.691	Volume: 245
Hydrophobic surface: 320.421	Hydrophilic surface: 114.102

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.