MMsINC Database Search


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MMsINC code: MMs02577787

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1N(CC(C1)C(OCC(=O)NCc1ccccc1)=O)Cc1ccccc1

InChI:

InChI=1/C21H22N2O4/c24-19(22-12-16-7-3-1-4-8-16)15-27-21(26)18-11-20(25)23(14-18)13-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4953 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.5609	SlogP: 2.4275	Reactive groups: 0

Topological Properties
Globularity: 0.0461424	Sterimol/B1: 3.40391	Sterimol/B2: 3.71935	Sterimol/B3: 4.10194
Sterimol/B4: 5.80738	Sterimol/L: 20.1316

Surface and Volume Properties
Accessible surface: 683.26	Positive charged surface: 421.305	Negative charged surface: 261.955	Volume: 357.375
Hydrophobic surface: 547.598	Hydrophilic surface: 135.662

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.