MMsINC Database Search


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MMsINC code: MMs02238556

Type: Tautomer
Formula: C₁₃H₁₇N

SMILES:

N(Cc1ccccc1)(C\C=C\C=C)C

InChI:

InChI=1/C13H17N/c1-3-4-8-11-14(2)12-13-9-6-5-7-10-13/h3-10H,1,11-12H2,2H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0218 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -2.88528	SlogP: 3.127	Reactive groups: 0

Topological Properties
Globularity: 0.0859444	Sterimol/B1: 2.66423	Sterimol/B2: 3.11973	Sterimol/B3: 3.66727
Sterimol/B4: 4.84404	Sterimol/L: 15.1325

Surface and Volume Properties
Accessible surface: 447.046	Positive charged surface: 292.263	Negative charged surface: 154.783	Volume: 220.5
Hydrophobic surface: 387.379	Hydrophilic surface: 59.667

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:

MMs02238555
NCID-ZINC01581108