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MMsINC code: MMs03076285

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

OCC(NCc1c2CCc3c2c(c2c1cccc2)ccc3)(CO)C

InChI:

InChI=1/C21H23NO2/c1-21(12-23,13-24)22-11-19-16-7-3-2-6-15(16)17-8-4-5-14-9-10-18(19)20(14)17/h2-8,22-24H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.424 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.64907	SlogP: 3.19084	Reactive groups: 0

Topological Properties
Globularity: 0.0738705	Sterimol/B1: 2.50544	Sterimol/B2: 4.17584	Sterimol/B3: 5.13336
Sterimol/B4: 6.5701	Sterimol/L: 14.9822

Surface and Volume Properties
Accessible surface: 554.253	Positive charged surface: 357.362	Negative charged surface: 175.456	Volume: 325.25
Hydrophobic surface: 446.138	Hydrophilic surface: 108.115

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03076286
PUBCHEM-ZINC03791639