MMsINC Database Search


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MMsINC code: MMs01204321

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1ccccc1C1N(CCn2c1ccc2)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H22FN3O/c1-16-8-10-17(11-9-16)24-21(27)15-26-14-13-25-12-4-7-20(25)22(26)18-5-2-3-6-19(18)23/h2-12,22H,13-15H2,1H3,(H,24,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.604 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -4.42855	SlogP: 4.34122	Reactive groups: 0

Topological Properties
Globularity: 0.0876561	Sterimol/B1: 2.78561	Sterimol/B2: 4.99089	Sterimol/B3: 5.2097
Sterimol/B4: 6.48074	Sterimol/L: 17.2981

Surface and Volume Properties
Accessible surface: 626.646	Positive charged surface: 381.076	Negative charged surface: 245.569	Volume: 352.75
Hydrophobic surface: 574.389	Hydrophilic surface: 52.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01204322
COMGENEX-ZINC06771350