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PUBCHEM-ZINC06521698

MMsINC code: MMs03780102

Type: Ionized
Formula: C₂₄H₁₉N₄O₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)CNc1nc(c2cc(ccc2n1)C)-c1ccccc1

InChI:

InChI=1/C24H20N4O3/c1-15-11-12-20-18(13-15)22(16-7-3-2-4-8-16)28-24(27-20)25-14-21(29)26-19-10-6-5-9-17(19)23(30)31/h2-13H,14H2,1H3,(H,26,29)(H,30,31)(H,25,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4842 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.441 g/mol	logS: -7.628	SlogP: 3.01932	Reactive groups: 0

Topological Properties
Globularity: 0.019577	Sterimol/B1: 2.79326	Sterimol/B2: 3.30867	Sterimol/B3: 3.78533
Sterimol/B4: 9.24761	Sterimol/L: 19.1071

Surface and Volume Properties
Accessible surface: 699.749	Positive charged surface: 389.737	Negative charged surface: 304.858	Volume: 389.375
Hydrophobic surface: 535.712	Hydrophilic surface: 164.037

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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: 1

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Parent related molecule:

MMs03780101
PUBCHEM-ZINC06521698