MMsINC Database Search


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MMsINC code: MMs01802710

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

o1cccc1C=1NN(C(=O)C)C(C=1)C1=Cc2c(NC1=O)cc(OCC)cc2

InChI:

InChI=1/C20H19N3O4/c1-3-26-14-7-6-13-9-15(20(25)21-16(13)10-14)18-11-17(19-5-4-8-27-19)22-23(18)12(2)24/h4-11,18,22H,3H2,1-2H3,(H,21,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.189 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.61328	SlogP: 2.7902	Reactive groups: 0

Topological Properties
Globularity: 0.0651781	Sterimol/B1: 2.75778	Sterimol/B2: 4.88737	Sterimol/B3: 4.91753
Sterimol/B4: 6.86747	Sterimol/L: 19.4688

Surface and Volume Properties
Accessible surface: 628.075	Positive charged surface: 376.345	Negative charged surface: 251.73	Volume: 340.875
Hydrophobic surface: 489.98	Hydrophilic surface: 138.095

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.