MMsINC Database Search


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MMsINC code: MMs02702088

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC(C)C)c(cc1)C)cc(OC)cc2

InChI:

InChI=1/C20H22N2O3/c1-12(2)9-19(23)21-16-10-14(6-5-13(16)3)20-22-17-11-15(24-4)7-8-18(17)25-20/h5-8,10-12H,9H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9936 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -6.35306	SlogP: 4.79642	Reactive groups: 0

Topological Properties
Globularity: 0.0135457	Sterimol/B1: 2.5751	Sterimol/B2: 2.88364	Sterimol/B3: 2.99863
Sterimol/B4: 9.65578	Sterimol/L: 18.3897

Surface and Volume Properties
Accessible surface: 633.488	Positive charged surface: 425.668	Negative charged surface: 207.82	Volume: 335.375
Hydrophobic surface: 515.649	Hydrophilic surface: 117.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.