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MMsINC code: MMs02370993

Type: Tautomer
Formula: C₁₄H₁₉N

SMILES:

N1(CCCCC1)C\C=C\c1ccccc1

InChI:

InChI=1/C14H19N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,7-10H,2,5-6,11-13H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6807 kcal/mol

Physical Properties
Molecular Weight: 201.313 g/mol	logS: -2.5163	SlogP: 3.1857	Reactive groups: 0

Topological Properties
Globularity: 0.0515691	Sterimol/B1: 3.03976	Sterimol/B2: 3.26536	Sterimol/B3: 3.74396
Sterimol/B4: 4.58893	Sterimol/L: 14.2652

Surface and Volume Properties
Accessible surface: 462.945	Positive charged surface: 316.183	Negative charged surface: 146.763	Volume: 229.375
Hydrophobic surface: 444.47	Hydrophilic surface: 18.475

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02370992
NCID-ZINC01842970