MMsINC Database Search


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MMsINC code: MMs00424670

Type: Neutral
Formula: C₁₁H₁₆N₂

SMILES:

NCCCN1Cc2c(C1)cccc2

InChI:

InChI=1/C11H16N2/c12-6-3-7-13-8-10-4-1-2-5-11(10)9-13/h1-2,4-5H,3,6-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3596 kcal/mol

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -1.27186	SlogP: 1.8838	Reactive groups: 0

Topological Properties
Globularity: 0.115016	Sterimol/B1: 2.17059	Sterimol/B2: 3.94846	Sterimol/B3: 3.9852
Sterimol/B4: 4.841	Sterimol/L: 12.9747

Surface and Volume Properties
Accessible surface: 410.043	Positive charged surface: 307.69	Negative charged surface: 102.353	Volume: 194.375
Hydrophobic surface: 321.417	Hydrophilic surface: 88.626

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00424671
ASINEX-ZINC04992585