MMsINC Database Search


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MMsINC code: MMs02317654

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

OCCCN1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C14H22N2O/c1-13-5-2-3-6-14(13)16-10-8-15(9-11-16)7-4-12-17/h2-3,5-6,17H,4,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.202 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.51872	SlogP: 1.49942	Reactive groups: 0

Topological Properties
Globularity: 0.0849501	Sterimol/B1: 2.08329	Sterimol/B2: 3.03262	Sterimol/B3: 4.39069
Sterimol/B4: 6.68475	Sterimol/L: 16.0524

Surface and Volume Properties
Accessible surface: 489.581	Positive charged surface: 374.097	Negative charged surface: 115.483	Volume: 254.25
Hydrophobic surface: 423.948	Hydrophilic surface: 65.633

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

MMs02317655
NCID-ZINC01684174