MMsINC Database Search


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MMsINC code: MMs02649635

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

OCCN1CCN(CC1)CCc1ccccc1

InChI:

InChI=1/C14H22N2O/c17-13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,17H,6-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6862 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.16199	SlogP: 0.83897	Reactive groups: 0

Topological Properties
Globularity: 0.0528457	Sterimol/B1: 3.02424	Sterimol/B2: 3.44322	Sterimol/B3: 3.55371
Sterimol/B4: 4.32679	Sterimol/L: 16.2118

Surface and Volume Properties
Accessible surface: 498.673	Positive charged surface: 384.88	Negative charged surface: 113.793	Volume: 252.875
Hydrophobic surface: 446.124	Hydrophilic surface: 52.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02649636
PUBCHEM-ZINC00279393