MMsINC Database Search


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MMsINC code: MMs02640438

Type: Neutral
Formula: C₁₄H₂₃NO

SMILES:

OCCN(CCCc1ccccc1)CCC

InChI:

InChI=1/C14H23NO/c1-2-10-15(12-13-16)11-6-9-14-7-4-3-5-8-14/h3-5,7-8,16H,2,6,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8533 kcal/mol

Physical Properties
Molecular Weight: 221.344 g/mol	logS: -1.84601	SlogP: 2.32347	Reactive groups: 0

Topological Properties
Globularity: 0.0973651	Sterimol/B1: 2.05278	Sterimol/B2: 2.82194	Sterimol/B3: 4.09901
Sterimol/B4: 7.70665	Sterimol/L: 13.464

Surface and Volume Properties
Accessible surface: 512.9	Positive charged surface: 371.501	Negative charged surface: 141.398	Volume: 252.75
Hydrophobic surface: 440.726	Hydrophilic surface: 72.174

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

MMs02640439
PUBCHEM-ZINC00214291