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PUBCHEM-ZINC03872096

MMsINC code: MMs03080974

Type: Tautomer
Formula: C₂₂H₂₆N₄O₄

SMILES:

O=C(\C=C(/O)\NCCc1ncccc1)C(=O)NC(Cc1ccccc1)C(=O)N(C)C

InChI:

InChI=1/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,15,18,24,28H,11,13-14H2,1-2H3,(H,25,29)/b20-15-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.766 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.474 g/mol	logS: -2.71736	SlogP: 0.99784	Reactive groups: 1

Topological Properties
Globularity: 0.0425147	Sterimol/B1: 2.0056	Sterimol/B2: 3.55659	Sterimol/B3: 3.77039
Sterimol/B4: 10.8967	Sterimol/L: 20.4673

Surface and Volume Properties
Accessible surface: 734.714	Positive charged surface: 491.73	Negative charged surface: 242.984	Volume: 400.5
Hydrophobic surface: 592.283	Hydrophilic surface: 142.431

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03080971
PUBCHEM-ZINC03872096