MMsINC Database Search


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MMsINC code: MMs00778978

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)C(C)C)c(cc1)C)cc(cc2C)C

InChI:

InChI=1/C20H22N2O2/c1-11(2)19(23)21-16-10-15(7-6-13(16)4)20-22-17-9-12(3)8-14(5)18(17)24-20/h6-11H,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7908 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -6.1084	SlogP: 5.01456	Reactive groups: 0

Topological Properties
Globularity: 0.0150471	Sterimol/B1: 2.70123	Sterimol/B2: 2.76505	Sterimol/B3: 3.13383
Sterimol/B4: 8.56241	Sterimol/L: 16.6355

Surface and Volume Properties
Accessible surface: 617.674	Positive charged surface: 392.037	Negative charged surface: 225.637	Volume: 325.5
Hydrophobic surface: 515.735	Hydrophilic surface: 101.939

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.