MMsINC Database Search


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MMsINC code: MMs00746958

Type: Neutral
Formula: C₂₂H₂₁N₃O₅

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=C(Nc1ccc(cc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C22H21N3O5/c1-4-30-21(28)15-10-12-16(13-11-15)23-18(14-8-6-5-7-9-14)17-19(26)24(2)22(29)25(3)20(17)27/h5-13,23H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.181 kcal/mol

Physical Properties
Molecular Weight: 407.426 g/mol	logS: -4.96441	SlogP: 2.7369	Reactive groups: 0

Topological Properties
Globularity: 0.143861	Sterimol/B1: 2.27233	Sterimol/B2: 5.65249	Sterimol/B3: 6.98369
Sterimol/B4: 6.98574	Sterimol/L: 17.4704

Surface and Volume Properties
Accessible surface: 678.883	Positive charged surface: 469.49	Negative charged surface: 209.393	Volume: 376.375
Hydrophobic surface: 532.513	Hydrophilic surface: 146.37

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.