MMsINC Database Search


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MMsINC code: MMs02881668

Type: Neutral
Formula: C₁₁H₂₀N₂

SMILES:

n1(cccc1CNCCCCC)C

InChI:

InChI=1/C11H20N2/c1-3-4-5-8-12-10-11-7-6-9-13(11)2/h6-7,9,12H,3-5,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.90495 kcal/mol

Physical Properties
Molecular Weight: 180.295 g/mol	logS: -1.17495	SlogP: 2.9305	Reactive groups: 0

Topological Properties
Globularity: 0.0565666	Sterimol/B1: 2.85809	Sterimol/B2: 3.27167	Sterimol/B3: 3.91903
Sterimol/B4: 4.26307	Sterimol/L: 15.0491

Surface and Volume Properties
Accessible surface: 455.761	Positive charged surface: 348.663	Negative charged surface: 107.098	Volume: 212.125
Hydrophobic surface: 389.336	Hydrophilic surface: 66.425

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

MMs02881669
PUBCHEM-ZINC02178152