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PUBCHEM-ZINC05996281

MMsINC code: MMs03480250

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N(C\C=C\c1ccccc1)C

InChI:

InChI=1/C10H13N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-8,11H,9H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0915 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.6312	SlogP: 1.9192	Reactive groups: 0

Topological Properties
Globularity: 0.0240904	Sterimol/B1: 2.25042	Sterimol/B2: 3.39378	Sterimol/B3: 3.86837
Sterimol/B4: 3.89123	Sterimol/L: 13.2466

Surface and Volume Properties
Accessible surface: 381.103	Positive charged surface: 262.17	Negative charged surface: 118.933	Volume: 170
Hydrophobic surface: 338.929	Hydrophilic surface: 42.174

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

MMs03480251
PUBCHEM-ZINC05996281