MMsINC Database Search


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MMsINC code: MMs00537011

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CCNC(=O)Cc1c2c(ccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO2/c1-16-9-11-19(12-10-16)24-14-13-22-21(23)15-18-7-4-6-17-5-2-3-8-20(17)18/h2-12H,13-15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0439 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.789	SlogP: 3.88589	Reactive groups: 0

Topological Properties
Globularity: 0.0332358	Sterimol/B1: 2.61793	Sterimol/B2: 4.26411	Sterimol/B3: 4.39996
Sterimol/B4: 5.03555	Sterimol/L: 18.9949

Surface and Volume Properties
Accessible surface: 622.616	Positive charged surface: 379.674	Negative charged surface: 233.709	Volume: 326.375
Hydrophobic surface: 581.027	Hydrophilic surface: 41.589

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.