MMsINC Database Search


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MMsINC code: MMs00262092

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21NO2/c1-2-3-14-24-20-12-9-17(10-13-20)21(23)22-19-11-8-16-6-4-5-7-18(16)15-19/h4-13,15H,2-3,14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7269 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.32733	SlogP: 5.271	Reactive groups: 0

Topological Properties
Globularity: 0.0138354	Sterimol/B1: 2.49924	Sterimol/B2: 3.37383	Sterimol/B3: 3.87694
Sterimol/B4: 5.0743	Sterimol/L: 21.6044

Surface and Volume Properties
Accessible surface: 622.207	Positive charged surface: 374.319	Negative charged surface: 237.27	Volume: 325
Hydrophobic surface: 556.558	Hydrophilic surface: 65.649

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.