MMsINC Database Search


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MMsINC code: MMs02859120

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

o1c2c(cc1-c1ccccc1)c(CN(C)C)c(O)cc2

InChI:

InChI=1/C17H17NO2/c1-18(2)11-14-13-10-17(12-6-4-3-5-7-12)20-16(13)9-8-15(14)19/h3-10,19H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1267 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.73489	SlogP: 4.1334	Reactive groups: 0

Topological Properties
Globularity: 0.0457267	Sterimol/B1: 2.4189	Sterimol/B2: 2.96512	Sterimol/B3: 4.03403
Sterimol/B4: 7.35556	Sterimol/L: 14.2216

Surface and Volume Properties
Accessible surface: 500.618	Positive charged surface: 342.089	Negative charged surface: 156.222	Volume: 272
Hydrophobic surface: 443.521	Hydrophilic surface: 57.097

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

MMs02859121
PUBCHEM-ZINC02032066