MMsINC Database Search


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MMsINC code: MMs02315080

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

Oc1c(cccc1C)CN(Cc1cccc(C)c1O)C

InChI:

InChI=1/C17H21NO2/c1-12-6-4-8-14(16(12)19)10-18(3)11-15-9-5-7-13(2)17(15)20/h4-9,19-20H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0298 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -2.62127	SlogP: 3.87944	Reactive groups: 0

Topological Properties
Globularity: 0.117286	Sterimol/B1: 2.96398	Sterimol/B2: 3.03347	Sterimol/B3: 4.84298
Sterimol/B4: 6.12217	Sterimol/L: 14.7872

Surface and Volume Properties
Accessible surface: 523.713	Positive charged surface: 352.424	Negative charged surface: 171.289	Volume: 281.75
Hydrophobic surface: 457.867	Hydrophilic surface: 65.846

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02315081
NCID-ZINC01681086