MMsINC Database Search


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MMsINC code: MMs03901261

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

o1c2c(ncnc2N(CC(O)C)CC(O)C)c2cc3CCCCc3nc12

InChI:

InChI=1/C19H24N4O3/c1-11(24)8-23(9-12(2)25)18-17-16(20-10-21-18)14-7-13-5-3-4-6-15(13)22-19(14)26-17/h7,10-12,24-25H,3-6,8-9H2,1-2H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.698 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -4.63173	SlogP: 2.21774	Reactive groups: 0

Topological Properties
Globularity: 0.125022	Sterimol/B1: 2.31497	Sterimol/B2: 4.19955	Sterimol/B3: 5.57039
Sterimol/B4: 8.2224	Sterimol/L: 16.6028

Surface and Volume Properties
Accessible surface: 620.249	Positive charged surface: 466.331	Negative charged surface: 149.309	Volume: 340.875
Hydrophobic surface: 411.721	Hydrophilic surface: 208.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.