MMsINC Database Search


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MMsINC code: MMs02126407

Type: Neutral
Formula: C₁₉H₂₀N₅O₄-

SMILES:

o1cccc1C(=O)N1CCN(C[CH-]1)c1nc(N)c2cc(OC)c(OC)cc2n1

InChI:

InChI=1/C19H20N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-5,9-11H,6-8H2,1-2H3,(H2,20,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.117 kcal/mol

Physical Properties
Molecular Weight: 382.4 g/mol	logS: -4.5129	SlogP: 1.94639	Reactive groups: 0

Topological Properties
Globularity: 0.0392033	Sterimol/B1: 2.36962	Sterimol/B2: 4.21574	Sterimol/B3: 5.05023
Sterimol/B4: 7.15917	Sterimol/L: 19.0528

Surface and Volume Properties
Accessible surface: 643.843	Positive charged surface: 457.204	Negative charged surface: 180.941	Volume: 348.625
Hydrophobic surface: 463.926	Hydrophilic surface: 179.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.