MMsINC Database Search


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MMsINC code: MMs02033242

Type: Neutral
Formula: C₁₉H₂₄N₆O₂

SMILES:

O(C)c1cc(Nc2nc(N3CCCCC3)c3c(n2)n(nc3)C)ccc1OC

InChI:

InChI=1/C19H24N6O2/c1-24-17-14(12-20-24)18(25-9-5-4-6-10-25)23-19(22-17)21-13-7-8-15(26-2)16(11-13)27-3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.413 kcal/mol

Physical Properties
Molecular Weight: 368.441 g/mol	logS: -4.54461	SlogP: 3.4736	Reactive groups: 0

Topological Properties
Globularity: 0.0469377	Sterimol/B1: 2.29533	Sterimol/B2: 2.38168	Sterimol/B3: 4.66247
Sterimol/B4: 9.48127	Sterimol/L: 17.6244

Surface and Volume Properties
Accessible surface: 644.826	Positive charged surface: 541.166	Negative charged surface: 98.9121	Volume: 351.875
Hydrophobic surface: 550.797	Hydrophilic surface: 94.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.