MMsINC Database Search


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MMsINC code: MMs00113775

Type: Neutral
Formula: C₁₁H₂₀N₂

SMILES:

N1CCN(CC1)CC1CCC=CC1

InChI:

InChI=1/C11H20N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-2,11-12H,3-10H2/t11-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1302 kcal/mol

Physical Properties
Molecular Weight: 180.295 g/mol	logS: -0.41426	SlogP: 1.2479	Reactive groups: 0

Topological Properties
Globularity: 0.16237	Sterimol/B1: 2.76981	Sterimol/B2: 3.17808	Sterimol/B3: 3.8215
Sterimol/B4: 4.20418	Sterimol/L: 12.1939

Surface and Volume Properties
Accessible surface: 407.658	Positive charged surface: 346.199	Negative charged surface: 61.4592	Volume: 200.375
Hydrophobic surface: 343.91	Hydrophilic surface: 63.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00113776
ASINEX-ZINC00300642