MMsINC Database Search


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MMsINC code: MMs01136217

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN(C)C)-c1ccccc1

InChI:

InChI=1/C22H24FN3O/c1-16-20(22(27)24-13-14-25(2)3)15-21(17-9-11-18(23)12-10-17)26(16)19-7-5-4-6-8-19/h4-12,15H,13-14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.916 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -4.59354	SlogP: 3.88322	Reactive groups: 0

Topological Properties
Globularity: 0.0366536	Sterimol/B1: 1.969	Sterimol/B2: 3.39916	Sterimol/B3: 3.5917
Sterimol/B4: 9.61084	Sterimol/L: 18.2313

Surface and Volume Properties
Accessible surface: 647.681	Positive charged surface: 429.059	Negative charged surface: 218.622	Volume: 364
Hydrophobic surface: 600.067	Hydrophilic surface: 47.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01136218
COMGENEX-ZINC04400872