MMsINC Database Search


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MMsINC code: MMs02853920

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O1c2c(OC1)cc1c(c2)c(ncc1)C(CCCC)(C)C

InChI:

InChI=1/C17H21NO2/c1-4-5-7-17(2,3)16-13-10-15-14(19-11-20-15)9-12(13)6-8-18-16/h6,8-10H,4-5,7,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3684 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -4.42408	SlogP: 4.4313	Reactive groups: 0

Topological Properties
Globularity: 0.0536355	Sterimol/B1: 3.50104	Sterimol/B2: 3.5442	Sterimol/B3: 3.691
Sterimol/B4: 6.48026	Sterimol/L: 15.6652

Surface and Volume Properties
Accessible surface: 513.384	Positive charged surface: 367.337	Negative charged surface: 137.083	Volume: 275.25
Hydrophobic surface: 398.903	Hydrophilic surface: 114.481

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.