MMsINC Database Search


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MMsINC code: MMs01064996

Type: Neutral
Formula: C₂₁H₂₀N₄O₅

SMILES:

O(C)c1c(OC)cc(NC(=O)CN2N=Cc3c([nH]c4c3cccc4)C2=O)cc1OC

InChI:

InChI=1/C21H20N4O5/c1-28-16-8-12(9-17(29-2)20(16)30-3)23-18(26)11-25-21(27)19-14(10-22-25)13-6-4-5-7-15(13)24-19/h4-10,24H,11H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.089 kcal/mol

Physical Properties
Molecular Weight: 408.414 g/mol	logS: -4.37705	SlogP: 2.6221	Reactive groups: 0

Topological Properties
Globularity: 0.0536303	Sterimol/B1: 2.55878	Sterimol/B2: 4.06521	Sterimol/B3: 4.17837
Sterimol/B4: 7.95288	Sterimol/L: 19.3796

Surface and Volume Properties
Accessible surface: 678.804	Positive charged surface: 491.444	Negative charged surface: 181.395	Volume: 370.75
Hydrophobic surface: 513.662	Hydrophilic surface: 165.142

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: 1

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Ions/Tautomers related molecules: no related molecules available.