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ASINEX-ZINC00905963

MMsINC code: MMs00214915

Type: Tautomer
Formula: C₂₂H₂₀N₄O₃

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCCn2ccnc2)C1=O)c1cccnc1

InChI:

InChI=1/C22H20N4O3/c27-20(16-6-2-1-3-7-16)18-19(17-8-4-9-23-14-17)26(22(29)21(18)28)12-5-11-25-13-10-24-15-25/h1-4,6-10,13-15,19,28H,5,11-12H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7942 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -3.0988	SlogP: 3.3086	Reactive groups: 1

Topological Properties
Globularity: 0.228483	Sterimol/B1: 2.43989	Sterimol/B2: 4.28313	Sterimol/B3: 6.58722
Sterimol/B4: 10.0423	Sterimol/L: 15.5542

Surface and Volume Properties
Accessible surface: 656.344	Positive charged surface: 424.34	Negative charged surface: 232.003	Volume: 369
Hydrophobic surface: 497.996	Hydrophilic surface: 158.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Parent related molecule:

MMs00214914
ASINEX-ZINC00905963