MMsINC Database Search


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MMsINC code: MMs00355221

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1N(CCC1)c1cc(ccc1)C(=O)N\N=C(\C)/c1ccc(N)cc1

InChI:

InChI=1/C19H20N4O2/c1-13(14-7-9-16(20)10-8-14)21-22-19(25)15-4-2-5-17(12-15)23-11-3-6-18(23)24/h2,4-5,7-10,12H,3,6,11,20H2,1H3,(H,22,25)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.044 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.89382	SlogP: 2.5496	Reactive groups: 0

Topological Properties
Globularity: 0.00590938	Sterimol/B1: 2.65093	Sterimol/B2: 2.90588	Sterimol/B3: 2.97416
Sterimol/B4: 6.74327	Sterimol/L: 20.2366

Surface and Volume Properties
Accessible surface: 604.064	Positive charged surface: 370.618	Negative charged surface: 233.446	Volume: 325.25
Hydrophobic surface: 449.991	Hydrophilic surface: 154.073

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.