MMsINC Database Search


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MMsINC code: MMs02865504

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(c1c(cc(N2N=CC(=O)NC2=O)cc1C)C)c1cc(C(C)C)c(O)cc1

InChI:

InChI=1/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.74 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.0302	SlogP: 3.96674	Reactive groups: 0

Topological Properties
Globularity: 0.0841593	Sterimol/B1: 2.14708	Sterimol/B2: 2.15837	Sterimol/B3: 6.04305
Sterimol/B4: 6.96157	Sterimol/L: 18.5213

Surface and Volume Properties
Accessible surface: 624.429	Positive charged surface: 397.225	Negative charged surface: 227.204	Volume: 343.875
Hydrophobic surface: 384.638	Hydrophilic surface: 239.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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.