MMsINC Database Search


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MMsINC code: MMs01933101

Type: Neutral
Formula: C₂₃H₂₀N₄O₄

SMILES:

O(C)c1cc(-n2cc(OC(=O)C)c3-c4n(c5c(n4)cccc5)C(=Nc23)C)ccc1OC

InChI:

InChI=1/C23H20N4O4/c1-13-24-22-21(23-25-16-7-5-6-8-17(16)27(13)23)20(31-14(2)28)12-26(22)15-9-10-18(29-3)19(11-15)30-4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.341 kcal/mol

Physical Properties
Molecular Weight: 416.437 g/mol	logS: -5.97868	SlogP: 4.3481	Reactive groups: 0

Topological Properties
Globularity: 0.0624117	Sterimol/B1: 2.01527	Sterimol/B2: 3.89749	Sterimol/B3: 4.1069
Sterimol/B4: 11.254	Sterimol/L: 18.194

Surface and Volume Properties
Accessible surface: 693.643	Positive charged surface: 452.096	Negative charged surface: 241.548	Volume: 384.625
Hydrophobic surface: 591.249	Hydrophilic surface: 102.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.