MMsINC Database Search


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MMsINC code: MMs00472800

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)NC(C(C)C)C(OC)=O)ccc1)cccc2

InChI:

InChI=1/C20H21N3O4/c1-12(2)17(19(24)26-3)23-20(25)21-14-8-6-7-13(11-14)18-22-15-9-4-5-10-16(15)27-18/h4-12,17H,1-3H3,(H2,21,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.948 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.88278	SlogP: 3.8139	Reactive groups: 0

Topological Properties
Globularity: 0.0346721	Sterimol/B1: 2.14388	Sterimol/B2: 4.71995	Sterimol/B3: 5.08428
Sterimol/B4: 7.72503	Sterimol/L: 18.5931

Surface and Volume Properties
Accessible surface: 662.369	Positive charged surface: 423.455	Negative charged surface: 238.914	Volume: 348
Hydrophobic surface: 499.695	Hydrophilic surface: 162.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.