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COMGENEX-ZINC06709476

MMsINC code: MMs01190546

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C(NCc1ccncc1)\C=C(/O)\N1CCn2c(ccc2)C1c1ccccc1C

InChI:

InChI=1/C23H24N4O2/c1-17-5-2-3-6-19(17)23-20-7-4-12-26(20)13-14-27(23)22(29)15-21(28)25-16-18-8-10-24-11-9-18/h2-12,15,23,29H,13-14,16H2,1H3,(H,25,28)/b22-15-/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.586 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -3.05533	SlogP: 3.94062	Reactive groups: 0

Topological Properties
Globularity: 0.0969978	Sterimol/B1: 2.46371	Sterimol/B2: 4.20088	Sterimol/B3: 5.51829
Sterimol/B4: 7.46453	Sterimol/L: 16.8878

Surface and Volume Properties
Accessible surface: 656.055	Positive charged surface: 454.107	Negative charged surface: 201.948	Volume: 381.75
Hydrophobic surface: 545.552	Hydrophilic surface: 110.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01190549 COMGENEX-ZINC06709476	MMs01190550 COMGENEX-ZINC06709476	MMs01190548 COMGENEX-ZINC06709476
MMs01190547 COMGENEX-ZINC06709476