MMsINC Database Search


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MMsINC code: MMs00754378

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

OCCN1CCN(CC1)C(CCc1ccccc1)C

InChI:

InChI=1/C16H26N2O/c1-15(7-8-16-5-3-2-4-6-16)18-11-9-17(10-12-18)13-14-19/h2-6,15,19H,7-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6769 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -1.69097	SlogP: 1.61757	Reactive groups: 0

Topological Properties
Globularity: 0.0911635	Sterimol/B1: 2.16364	Sterimol/B2: 2.2699	Sterimol/B3: 5.10484
Sterimol/B4: 7.55522	Sterimol/L: 15.6481

Surface and Volume Properties
Accessible surface: 537.014	Positive charged surface: 402.936	Negative charged surface: 134.078	Volume: 288.75
Hydrophobic surface: 465.825	Hydrophilic surface: 71.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00754379
CHEMBRIDGE-ZINC03683588