MMsINC Database Search


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MMsINC code: MMs02283356

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

OC(CN(C)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C13H18N2O/c1-14(2)9-13(16)11-8-15(3)12-7-5-4-6-10(11)12/h4-8,13,16H,9H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9276 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.2377	SlogP: 2.228	Reactive groups: 0

Topological Properties
Globularity: 0.084131	Sterimol/B1: 2.41226	Sterimol/B2: 3.19551	Sterimol/B3: 3.5919
Sterimol/B4: 7.63039	Sterimol/L: 12.7648

Surface and Volume Properties
Accessible surface: 454.106	Positive charged surface: 338.816	Negative charged surface: 110.54	Volume: 233
Hydrophobic surface: 400.847	Hydrophilic surface: 53.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02283357
NCID-ZINC01641379