MMsINC Database Search


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MMsINC code: MMs00496347

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)NC(Cc1ccccc1)C)cccc2

InChI:

InChI=1/C21H21NO2/c1-15(12-16-8-4-3-5-9-16)22-21(23)19-13-17-10-6-7-11-18(17)14-20(19)24-2/h3-11,13-15H,12H2,1-2H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0001 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.61585	SlogP: 4.20937	Reactive groups: 0

Topological Properties
Globularity: 0.191786	Sterimol/B1: 2.39256	Sterimol/B2: 3.55598	Sterimol/B3: 6.90164
Sterimol/B4: 7.46401	Sterimol/L: 14.3655

Surface and Volume Properties
Accessible surface: 582.008	Positive charged surface: 364.533	Negative charged surface: 208.31	Volume: 326.625
Hydrophobic surface: 533.594	Hydrophilic surface: 48.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.