MMsINC Database Search


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MMsINC code: MMs01950776

Type: Neutral
Formula: C₁₉H₂₂N₆O₃

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CCCN3CCc1ccccc1)C

InChI:

InChI=1/C19H22N6O3/c1-22-16-15(17(27)25(19(22)28)12-14(20)26)24-10-5-9-23(18(24)21-16)11-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H2,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5181 kcal/mol

Physical Properties
Molecular Weight: 382.424 g/mol	logS: -3.67602	SlogP: 1.09957	Reactive groups: 0

Topological Properties
Globularity: 0.0629454	Sterimol/B1: 2.37507	Sterimol/B2: 2.5691	Sterimol/B3: 4.88684
Sterimol/B4: 9.24909	Sterimol/L: 17.8173

Surface and Volume Properties
Accessible surface: 622.389	Positive charged surface: 437.232	Negative charged surface: 185.157	Volume: 349.5
Hydrophobic surface: 422.557	Hydrophilic surface: 199.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.