MMsINC Database Search


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MMsINC code: MMs00655912

Type: Neutral
Formula: C₁₉H₂₂N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccccc1C(=O)NC(C)C)C

InChI:

InChI=1/C19H22N6O4/c1-11(2)21-17(27)12-7-5-6-8-13(12)22-14(26)9-25-10-20-16-15(25)18(28)24(4)19(29)23(16)3/h5-8,10-11H,9H2,1-4H3,(H,21,27)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.46 kcal/mol

Physical Properties
Molecular Weight: 398.423 g/mol	logS: -3.48531	SlogP: 1.5682	Reactive groups: 0

Topological Properties
Globularity: 0.0841932	Sterimol/B1: 2.68056	Sterimol/B2: 4.06021	Sterimol/B3: 4.32768
Sterimol/B4: 8.90769	Sterimol/L: 17.7736

Surface and Volume Properties
Accessible surface: 665.94	Positive charged surface: 475.742	Negative charged surface: 190.198	Volume: 365.5
Hydrophobic surface: 487.131	Hydrophilic surface: 178.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.