MMsINC Database Search


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MMsINC code: MMs01503427

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C)c1ccccc1NC(=O)COC(=O)c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C21H21N3O4/c1-14-20(15(2)24(23-14)16-9-5-4-6-10-16)21(26)28-13-19(25)22-17-11-7-8-12-18(17)27-3/h4-12H,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.304 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.59411	SlogP: 3.29324	Reactive groups: 0

Topological Properties
Globularity: 0.0807861	Sterimol/B1: 2.13323	Sterimol/B2: 2.93069	Sterimol/B3: 6.18757
Sterimol/B4: 7.51777	Sterimol/L: 19.8194

Surface and Volume Properties
Accessible surface: 682.309	Positive charged surface: 420.165	Negative charged surface: 262.145	Volume: 364.75
Hydrophobic surface: 583.939	Hydrophilic surface: 98.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.