MMsINC Database Search


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MMsINC code: MMs02308846

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)c1cc(N)ccc1)CC(CCC)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2883 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.45045	SlogP: 3.2519	Reactive groups: 0

Topological Properties
Globularity: 0.041185	Sterimol/B1: 3.38891	Sterimol/B2: 3.62378	Sterimol/B3: 3.6254
Sterimol/B4: 4.83667	Sterimol/L: 16.7449

Surface and Volume Properties
Accessible surface: 494.284	Positive charged surface: 327.582	Negative charged surface: 166.702	Volume: 252.125
Hydrophobic surface: 339.771	Hydrophilic surface: 154.513

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.