MMsINC Database Search


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MMsINC code: MMs01670213

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1C)C(OC)=O)Cc1ccccc1

InChI:

InChI=1/C21H22N2O4/c1-14-8-9-16(21(26)27-2)10-18(14)22-20(25)17-11-19(24)23(13-17)12-15-6-4-3-5-7-15/h3-10,17H,11-13H2,1-2H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7263 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.75089	SlogP: 3.03522	Reactive groups: 0

Topological Properties
Globularity: 0.055797	Sterimol/B1: 1.969	Sterimol/B2: 3.72224	Sterimol/B3: 3.76185
Sterimol/B4: 9.85023	Sterimol/L: 15.4654

Surface and Volume Properties
Accessible surface: 652.839	Positive charged surface: 431.676	Negative charged surface: 221.163	Volume: 354.375
Hydrophobic surface: 542.515	Hydrophilic surface: 110.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.