MMsINC Database Search


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MMsINC code: MMs01554856

Type: Neutral
Formula: C₁₉H₂₂N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NCC(=O)Nc1cccc(C)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.108 kcal/mol

Physical Properties
Molecular Weight: 398.423 g/mol	logS: -3.49172	SlogP: 1.16304	Reactive groups: 0

Topological Properties
Globularity: 0.0498141	Sterimol/B1: 3.38892	Sterimol/B2: 4.37955	Sterimol/B3: 4.77998
Sterimol/B4: 5.34757	Sterimol/L: 20.8518

Surface and Volume Properties
Accessible surface: 671.61	Positive charged surface: 484.1	Negative charged surface: 187.51	Volume: 363.5
Hydrophobic surface: 504.697	Hydrophilic surface: 166.913

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.