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MMsINC code: MMs01180228

Type: Tautomer
Formula: C₂₄H₂₀N₄O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C24H20N4O3/c29-24(19-8-9-21-22(11-19)31-16-30-21)28(14-17-5-4-10-25-12-17)15-20-13-26-23(27-20)18-6-2-1-3-7-18/h1-13H,14-16H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.581 kcal/mol

Physical Properties
Molecular Weight: 412.449 g/mol	logS: -5.10058	SlogP: 4.5758	Reactive groups: 0

Topological Properties
Globularity: 0.0459244	Sterimol/B1: 3.24958	Sterimol/B2: 3.96464	Sterimol/B3: 4.3084
Sterimol/B4: 8.53565	Sterimol/L: 19.0779

Surface and Volume Properties
Accessible surface: 676.031	Positive charged surface: 422.605	Negative charged surface: 253.426	Volume: 388.5
Hydrophobic surface: 522.727	Hydrophilic surface: 153.304

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Parent related molecule:

MMs01180227
COMGENEX-ZINC06677721