MMsINC Database Search


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MMsINC code: MMs02649163

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

Oc1cc(ccc1)CN(C)C1CCCCC1

InChI:

InChI=1/C14H21NO/c1-15(13-7-3-2-4-8-13)11-12-6-5-9-14(16)10-12/h5-6,9-10,13,16H,2-4,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9435 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.36552	SlogP: 3.4231	Reactive groups: 0

Topological Properties
Globularity: 0.0803906	Sterimol/B1: 2.03817	Sterimol/B2: 2.91862	Sterimol/B3: 3.61994
Sterimol/B4: 5.79559	Sterimol/L: 14.0238

Surface and Volume Properties
Accessible surface: 459.366	Positive charged surface: 340.179	Negative charged surface: 119.187	Volume: 239.5
Hydrophobic surface: 401.403	Hydrophilic surface: 57.963

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

MMs02649164
PUBCHEM-ZINC00277505