MMsINC Database Search


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MMsINC code: MMs01028261

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O(C(C)C)c1ccc(cc1)CNC(=O)C(N1N=Cn2c(ccc2)C1=O)C

InChI:

InChI=1/C19H22N4O3/c1-13(2)26-16-8-6-15(7-9-16)11-20-18(24)14(3)23-19(25)17-5-4-10-22(17)12-21-23/h4-10,12-14H,11H2,1-3H3,(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.325 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -3.52677	SlogP: 2.4938	Reactive groups: 0

Topological Properties
Globularity: 0.0449541	Sterimol/B1: 2.51485	Sterimol/B2: 3.4382	Sterimol/B3: 5.20713
Sterimol/B4: 5.34266	Sterimol/L: 20.6514

Surface and Volume Properties
Accessible surface: 650.365	Positive charged surface: 406.62	Negative charged surface: 243.745	Volume: 343.5
Hydrophobic surface: 449.921	Hydrophilic surface: 200.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.