MMsINC Database Search


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MMsINC code: MMs02891157

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

Oc1cc(C)c(NC(=O)C2(CCCC2)c2ccccc2)cc1

InChI:

InChI=1/C19H21NO2/c1-14-13-16(21)9-10-17(14)20-18(22)19(11-5-6-12-19)15-7-3-2-4-8-15/h2-4,7-10,13,21H,5-6,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9437 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.5468	SlogP: 4.15112	Reactive groups: 0

Topological Properties
Globularity: 0.115203	Sterimol/B1: 2.16356	Sterimol/B2: 3.90973	Sterimol/B3: 4.73422
Sterimol/B4: 6.9547	Sterimol/L: 14.2685

Surface and Volume Properties
Accessible surface: 527.587	Positive charged surface: 324.553	Negative charged surface: 203.034	Volume: 301.375
Hydrophobic surface: 462.154	Hydrophilic surface: 65.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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.