MMsINC Database Search


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MMsINC code: MMs01031626

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)N(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C22H22N2O2/c1-2-16-26-20-13-11-19(12-14-20)22(25)24(21-10-6-7-15-23-21)17-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.466 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.64926	SlogP: 4.9838	Reactive groups: 0

Topological Properties
Globularity: 0.0370413	Sterimol/B1: 3.38422	Sterimol/B2: 3.80073	Sterimol/B3: 4.45684
Sterimol/B4: 6.71961	Sterimol/L: 18.166

Surface and Volume Properties
Accessible surface: 614.393	Positive charged surface: 387.897	Negative charged surface: 226.496	Volume: 350
Hydrophobic surface: 550.132	Hydrophilic surface: 64.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.