MMsINC Database Search


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MMsINC code: MMs02360358

Type: Tautomer
Formula: C₁₂H₁₈N₂

SMILES:

N1(CCCN(C)C1c1ccccc1)C

InChI:

InChI=1/C12H18N2/c1-13-9-6-10-14(2)12(13)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2771 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.38556	SlogP: 2.048	Reactive groups: 0

Topological Properties
Globularity: 0.201482	Sterimol/B1: 2.35607	Sterimol/B2: 3.44086	Sterimol/B3: 4.14464
Sterimol/B4: 7.20023	Sterimol/L: 12.0114

Surface and Volume Properties
Accessible surface: 405.583	Positive charged surface: 327.264	Negative charged surface: 78.3193	Volume: 210.625
Hydrophobic surface: 403.536	Hydrophilic surface: 2.047

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02360357
NCID-ZINC01744673