MMsINC Database Search


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MMsINC code: MMs01032993

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O1c2c(NC(=O)C1CC(=O)N1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C19H20N4O3/c24-18(13-16-19(25)21-14-5-1-2-6-15(14)26-16)23-11-9-22(10-12-23)17-7-3-4-8-20-17/h1-8,16H,9-13H2,(H,21,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.439 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.6584	SlogP: 1.52	Reactive groups: 0

Topological Properties
Globularity: 0.124795	Sterimol/B1: 2.49343	Sterimol/B2: 3.74318	Sterimol/B3: 4.01981
Sterimol/B4: 7.81018	Sterimol/L: 15.1722

Surface and Volume Properties
Accessible surface: 595.708	Positive charged surface: 405.374	Negative charged surface: 190.334	Volume: 329.25
Hydrophobic surface: 471.247	Hydrophilic surface: 124.461

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.