MMsINC Database Search


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MMsINC code: MMs02371111

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

OC(CCN(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H18N2O/c1-15(2)8-7-13(16)11-9-14-12-6-4-3-5-10(11)12/h3-6,9,13-14,16H,7-8H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3601 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.54546	SlogP: 2.2485	Reactive groups: 0

Topological Properties
Globularity: 0.0800187	Sterimol/B1: 3.40417	Sterimol/B2: 3.5749	Sterimol/B3: 3.66913
Sterimol/B4: 5.75503	Sterimol/L: 13.7157

Surface and Volume Properties
Accessible surface: 456.31	Positive charged surface: 327.914	Negative charged surface: 124.064	Volume: 233.5
Hydrophobic surface: 372.578	Hydrophilic surface: 83.732

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02371112
NCID-ZINC01843285