MMsINC Database Search


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MMsINC code: MMs00351342

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(N1CCCc2c1cccc2)CN1CCCC1

InChI:

InChI=1/C15H20N2O/c18-15(12-16-9-3-4-10-16)17-11-5-7-13-6-1-2-8-14(13)17/h1-2,6,8H,3-5,7,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5267 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.31689	SlogP: 2.06157	Reactive groups: 0

Topological Properties
Globularity: 0.0412649	Sterimol/B1: 3.00325	Sterimol/B2: 3.07103	Sterimol/B3: 3.12623
Sterimol/B4: 7.02269	Sterimol/L: 14.2269

Surface and Volume Properties
Accessible surface: 480.101	Positive charged surface: 357.475	Negative charged surface: 122.627	Volume: 250.25
Hydrophobic surface: 459.485	Hydrophilic surface: 20.616

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00351343
ASINEX-ZINC04546208