MMsINC Database Search


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MMsINC code: MMs01277730

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(NC(=O)c2ccc(-n3nc(cc3C)C)cc2)cc1OC

InChI:

InChI=1/C21H23N3O4/c1-13-10-14(2)24(23-13)17-8-6-15(7-9-17)21(25)22-16-11-18(26-3)20(28-5)19(12-16)27-4/h6-12H,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.832 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.2867	SlogP: 3.76724	Reactive groups: 0

Topological Properties
Globularity: 0.0488196	Sterimol/B1: 2.51722	Sterimol/B2: 4.54718	Sterimol/B3: 6.19095
Sterimol/B4: 6.99522	Sterimol/L: 20.5763

Surface and Volume Properties
Accessible surface: 675.528	Positive charged surface: 482.41	Negative charged surface: 193.118	Volume: 368.25
Hydrophobic surface: 602.911	Hydrophilic surface: 72.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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.