MMsINC Database Search


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MMsINC code: MMs00927703

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O=C1N(C(=O)CC1NCCc1ncccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H20N4O3/c1-13(24)22-15-5-7-16(8-6-15)23-18(25)12-17(19(23)26)21-11-9-14-4-2-3-10-20-14/h2-8,10,17,21H,9,11-12H2,1H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.896 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.59959	SlogP: 1.50417	Reactive groups: 0

Topological Properties
Globularity: 0.0360141	Sterimol/B1: 2.59018	Sterimol/B2: 3.41479	Sterimol/B3: 3.46135
Sterimol/B4: 8.34021	Sterimol/L: 18.9794

Surface and Volume Properties
Accessible surface: 634.245	Positive charged surface: 404.584	Negative charged surface: 229.661	Volume: 336.5
Hydrophobic surface: 498.284	Hydrophilic surface: 135.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.