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MMsINC code: MMs01693970

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NNC(=O)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C19H20N4O3/c1-12(2)10-26-15-6-3-13(4-7-15)18(24)22-23-19(25)14-5-8-16-17(9-14)21-11-20-16/h3-9,11-12H,10H2,1-2H3,(H,20,21)(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4988 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -4.78423	SlogP: 2.6725	Reactive groups: 0

Topological Properties
Globularity: 0.00789468	Sterimol/B1: 2.06577	Sterimol/B2: 2.39849	Sterimol/B3: 3.73718
Sterimol/B4: 6.81709	Sterimol/L: 22.0069

Surface and Volume Properties
Accessible surface: 642.458	Positive charged surface: 400.932	Negative charged surface: 241.527	Volume: 335.5
Hydrophobic surface: 443.53	Hydrophilic surface: 198.928

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.