MMsINC Database Search


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MMsINC code: MMs01396749

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H22N2O3/c1-23-14-8-13-20(23)22(26)27-17-21(25)24(15-18-9-4-2-5-10-18)16-19-11-6-3-7-12-19/h2-14H,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7987 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -3.85914	SlogP: 4.3029	Reactive groups: 0

Topological Properties
Globularity: 0.0862011	Sterimol/B1: 2.43731	Sterimol/B2: 4.99703	Sterimol/B3: 5.82919
Sterimol/B4: 8.34303	Sterimol/L: 15.6428

Surface and Volume Properties
Accessible surface: 640.271	Positive charged surface: 373.748	Negative charged surface: 266.522	Volume: 363.5
Hydrophobic surface: 546.183	Hydrophilic surface: 94.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.