MMsINC Database Search


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MMsINC code: MMs02577790

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O=C1N(CC(C1)C(OCC(=O)Nc1ccccc1CC)=O)Cc1ccccc1

InChI:

InChI=1/C22H24N2O4/c1-2-17-10-6-7-11-19(17)23-20(25)15-28-22(27)18-12-21(26)24(14-18)13-16-8-4-3-5-9-16/h3-11,18H,2,12-15H2,1H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0617 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.29255	SlogP: 3.04577	Reactive groups: 0

Topological Properties
Globularity: 0.0418145	Sterimol/B1: 2.52831	Sterimol/B2: 3.09711	Sterimol/B3: 4.16411
Sterimol/B4: 7.51663	Sterimol/L: 21.0413

Surface and Volume Properties
Accessible surface: 682.287	Positive charged surface: 428.158	Negative charged surface: 254.13	Volume: 372.75
Hydrophobic surface: 555.586	Hydrophilic surface: 126.701

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.