MMsINC Database Search


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MMsINC code: MMs02751794

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)c1c2c(n(c1)CC(C)C)cccc2

InChI:

InChI=1/C20H21NO2/c1-14(2)12-21-13-18(17-6-4-5-7-19(17)21)20(22)15-8-10-16(23-3)11-9-15/h4-11,13-14H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4071 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.42273	SlogP: 4.8033	Reactive groups: 0

Topological Properties
Globularity: 0.0703113	Sterimol/B1: 2.40813	Sterimol/B2: 3.32121	Sterimol/B3: 4.72279
Sterimol/B4: 8.31954	Sterimol/L: 15.4505

Surface and Volume Properties
Accessible surface: 574.903	Positive charged surface: 365.127	Negative charged surface: 203.942	Volume: 313.75
Hydrophobic surface: 490.719	Hydrophilic surface: 84.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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.