MMsINC Database Search


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MMsINC code: MMs00730813

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CCNC(=O)c1c2c(ccc1)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H21NO2/c1-15-10-11-18(14-16(15)2)24-13-12-22-21(23)20-9-5-7-17-6-3-4-8-19(17)20/h3-11,14H,12-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9985 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.20145	SlogP: 4.26544	Reactive groups: 0

Topological Properties
Globularity: 0.0367227	Sterimol/B1: 2.65677	Sterimol/B2: 4.23793	Sterimol/B3: 4.54402
Sterimol/B4: 5.12008	Sterimol/L: 19.0652

Surface and Volume Properties
Accessible surface: 610.21	Positive charged surface: 362.119	Negative charged surface: 237.513	Volume: 328.5
Hydrophobic surface: 573.892	Hydrophilic surface: 36.318

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.