MMsINC Database Search


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MMsINC code: MMs02228915

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

Oc1c2c(ccc1CN(C)C)cccc2

InChI:

InChI=1/C13H15NO/c1-14(2)9-11-8-7-10-5-3-4-6-12(10)13(11)15/h3-8,15H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2931 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.77226	SlogP: 2.8734	Reactive groups: 0

Topological Properties
Globularity: 0.0745002	Sterimol/B1: 2.46208	Sterimol/B2: 3.36272	Sterimol/B3: 4.07738
Sterimol/B4: 5.02423	Sterimol/L: 12.9726

Surface and Volume Properties
Accessible surface: 417.471	Positive charged surface: 297.167	Negative charged surface: 110.047	Volume: 211.25
Hydrophobic surface: 375.268	Hydrophilic surface: 42.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02228916
NCID-ZINC01567979