MMsINC Database Search


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MMsINC code: MMs03542265

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

OC1(CCN(CC1)CCc1ccccc1)CN

InChI:

InChI=1/C14H22N2O/c15-12-14(17)7-10-16(11-8-14)9-6-13-4-2-1-3-5-13/h1-5,17H,6-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0165 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.359	SlogP: 1.01467	Reactive groups: 0

Topological Properties
Globularity: 0.0621591	Sterimol/B1: 3.17182	Sterimol/B2: 3.35268	Sterimol/B3: 3.46563
Sterimol/B4: 4.10936	Sterimol/L: 15.9564

Surface and Volume Properties
Accessible surface: 484.85	Positive charged surface: 357.545	Negative charged surface: 127.305	Volume: 250.5
Hydrophobic surface: 397.007	Hydrophilic surface: 87.843

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03542266
PUBCHEM-ZINC06096172