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MMsINC code: MMs01185526

Type: Neutral
Formula: C₁₉H₂₆N₄O₅

SMILES:

O1CCN(CC1)CCn1c2c(nc1CCNC(=O)COC)cc(cc2)C(O)=O

InChI:

InChI=1/C19H26N4O5/c1-27-13-18(24)20-5-4-17-21-15-12-14(19(25)26)2-3-16(15)23(17)7-6-22-8-10-28-11-9-22/h2-3,12H,4-11,13H2,1H3,(H,20,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2485 kcal/mol

Physical Properties
Molecular Weight: 390.44 g/mol	logS: -2.03942	SlogP: 0.63817	Reactive groups: 0

Topological Properties
Globularity: 0.0723875	Sterimol/B1: 2.44056	Sterimol/B2: 2.49509	Sterimol/B3: 4.43027
Sterimol/B4: 9.54983	Sterimol/L: 19.1801

Surface and Volume Properties
Accessible surface: 670.964	Positive charged surface: 512.09	Negative charged surface: 158.874	Volume: 366.75
Hydrophobic surface: 480.621	Hydrophilic surface: 190.343

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.