MMsINC Database Search


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MMsINC code: MMs01975865

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1c2c(c(cc(c2)C)C)C(=O)CC1c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H21NO2/c1-12-9-13(2)19-16(21)11-17(22-18(19)10-12)14-5-7-15(8-6-14)20(3)4/h5-10,17H,11H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.879 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.41408	SlogP: 4.17144	Reactive groups: 0

Topological Properties
Globularity: 0.0456479	Sterimol/B1: 2.36444	Sterimol/B2: 2.7858	Sterimol/B3: 3.85804
Sterimol/B4: 7.58053	Sterimol/L: 16.3303

Surface and Volume Properties
Accessible surface: 553.492	Positive charged surface: 388.914	Negative charged surface: 164.578	Volume: 303.625
Hydrophobic surface: 520.91	Hydrophilic surface: 32.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.