MMsINC Database Search


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MMsINC code: MMs00777258

Type: Neutral
Formula: C₁₄H₂₂N₂

SMILES:

N1(CCN(CC1)C)Cc1ccc(cc1)CC

InChI:

InChI=1/C14H22N2/c1-3-13-4-6-14(7-5-13)12-16-10-8-15(2)9-11-16/h4-7H,3,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4238 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -2.2922	SlogP: 2.26277	Reactive groups: 0

Topological Properties
Globularity: 0.0763369	Sterimol/B1: 3.46002	Sterimol/B2: 3.5561	Sterimol/B3: 3.60959
Sterimol/B4: 4.24265	Sterimol/L: 15.7261

Surface and Volume Properties
Accessible surface: 475.825	Positive charged surface: 385.726	Negative charged surface: 90.0991	Volume: 246.75
Hydrophobic surface: 442.573	Hydrophilic surface: 33.252

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

MMs00777259
CHEMBRIDGE-ZINC04691445