MMsINC Database Search


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MMsINC code: MMs00347043

Type: Neutral
Formula: C₁₉H₂₆N₄O₃

SMILES:

o1nc(nc1CN(CC)C(=O)NC1CCCCC1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H26N4O3/c1-3-23(19(24)20-15-7-5-4-6-8-15)13-17-21-18(22-26-17)14-9-11-16(25-2)12-10-14/h9-12,15H,3-8,13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4026 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -4.91382	SlogP: 3.8758	Reactive groups: 0

Topological Properties
Globularity: 0.0494206	Sterimol/B1: 2.18573	Sterimol/B2: 3.2641	Sterimol/B3: 3.77307
Sterimol/B4: 9.86286	Sterimol/L: 17.2901

Surface and Volume Properties
Accessible surface: 654.933	Positive charged surface: 467.279	Negative charged surface: 187.654	Volume: 354.875
Hydrophobic surface: 544.49	Hydrophilic surface: 110.443

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.