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PUBCHEM-ZINC05138960

MMsINC code: MMs03210967

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

n1ccccc1CNCCCC

InChI:

InChI=1/C10H16N2/c1-2-3-7-11-9-10-6-4-5-8-12-10/h4-6,8,11H,2-3,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8253 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -1.06436	SlogP: 2.2377	Reactive groups: 0

Topological Properties
Globularity: 0.0675478	Sterimol/B1: 2.46907	Sterimol/B2: 3.46986	Sterimol/B3: 3.90387
Sterimol/B4: 4.21313	Sterimol/L: 14.6196

Surface and Volume Properties
Accessible surface: 414.516	Positive charged surface: 315.126	Negative charged surface: 99.3895	Volume: 187.875
Hydrophobic surface: 357.904	Hydrophilic surface: 56.612

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

MMs03210968
PUBCHEM-ZINC05138960