MMsINC Database Search


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MMsINC code: MMs01962115

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)CC1=NN=C(NC1=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H20N4O2/c1-13(15-6-4-3-5-7-15)20-19-21-18(24)17(22-23-19)12-14-8-10-16(25-2)11-9-14/h3-11,13H,12H2,1-2H3,(H2,20,21,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3664 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.74815	SlogP: 2.52577	Reactive groups: 0

Topological Properties
Globularity: 0.0656956	Sterimol/B1: 1.969	Sterimol/B2: 4.83603	Sterimol/B3: 5.71026
Sterimol/B4: 6.31732	Sterimol/L: 17.5979

Surface and Volume Properties
Accessible surface: 618.719	Positive charged surface: 398.094	Negative charged surface: 220.625	Volume: 326.375
Hydrophobic surface: 478.441	Hydrophilic surface: 140.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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.