MMsINC Database Search


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MMsINC code: MMs02700641

Type: Neutral
Formula: C₁₉H₂₆N₄O₅

SMILES:

O(C)c1cc2c(ncnc2N2CCN(CC2)C(OCC(O)(C)C)=O)cc1OC

InChI:

InChI=1/C19H26N4O5/c1-19(2,25)11-28-18(24)23-7-5-22(6-8-23)17-13-9-15(26-3)16(27-4)10-14(13)20-12-21-17/h9-10,12,25H,5-8,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.585 kcal/mol

Physical Properties
Molecular Weight: 390.44 g/mol	logS: -3.21797	SlogP: 1.6765	Reactive groups: 0

Topological Properties
Globularity: 0.0686627	Sterimol/B1: 2.38668	Sterimol/B2: 4.71273	Sterimol/B3: 6.01828
Sterimol/B4: 7.09294	Sterimol/L: 19.9781

Surface and Volume Properties
Accessible surface: 667.795	Positive charged surface: 533.235	Negative charged surface: 130.066	Volume: 367.125
Hydrophobic surface: 466.77	Hydrophilic surface: 201.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.