MMsINC Database Search


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MMsINC code: MMs00321745

Type: Neutral
Formula: C₂₀H₂₃N₅O₃

SMILES:

O=C1N(CC(=O)C)C(=O)N(c2nc3n(c12)CC(CN3c1cc(ccc1)C)C)C

InChI:

InChI=1/C20H23N5O3/c1-12-6-5-7-15(8-12)23-9-13(2)10-24-16-17(21-19(23)24)22(4)20(28)25(18(16)27)11-14(3)26/h5-8,13H,9-11H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.714 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -4.40635	SlogP: 2.84672	Reactive groups: 1

Topological Properties
Globularity: 0.0322617	Sterimol/B1: 2.01004	Sterimol/B2: 2.70711	Sterimol/B3: 3.66737
Sterimol/B4: 10.1288	Sterimol/L: 17.1973

Surface and Volume Properties
Accessible surface: 625.485	Positive charged surface: 418.013	Negative charged surface: 207.472	Volume: 357.75
Hydrophobic surface: 484.115	Hydrophilic surface: 141.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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.