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MMsINC code: MMs03200650

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCCC2)=C(O)C(c2ccccc2)=C1C

InChI:

InChI=1/C21H21NO3/c1-14-19(15-7-3-2-4-8-15)20(24)16-9-10-18(23)17(21(16)25-14)13-22-11-5-6-12-22/h2-4,7-10,24H,5-6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2712 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -4.6434	SlogP: 3.7487	Reactive groups: 1

Topological Properties
Globularity: 0.0755285	Sterimol/B1: 2.31369	Sterimol/B2: 2.66983	Sterimol/B3: 4.88944
Sterimol/B4: 8.10936	Sterimol/L: 15.8618

Surface and Volume Properties
Accessible surface: 578.865	Positive charged surface: 370.845	Negative charged surface: 203.12	Volume: 330.125
Hydrophobic surface: 499.594	Hydrophilic surface: 79.271

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

MMs03200651
PUBCHEM-ZINC05103902