MMsINC Database Search


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MMsINC code: MMs01164390

Type: Neutral
Formula: C₂₃H₂₄FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1cc(ccc1)C

InChI:

InChI=1/C23H24FN3O/c1-16-10-12-26(13-11-16)23(28)22-15-21(18-6-8-19(24)9-7-18)25-27(22)20-5-3-4-17(2)14-20/h3-9,14-16H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.678 kcal/mol

Physical Properties
Molecular Weight: 377.463 g/mol	logS: -6.1653	SlogP: 4.85892	Reactive groups: 0

Topological Properties
Globularity: 0.133591	Sterimol/B1: 2.22224	Sterimol/B2: 2.62791	Sterimol/B3: 5.71862
Sterimol/B4: 12.2249	Sterimol/L: 15.3989

Surface and Volume Properties
Accessible surface: 658.652	Positive charged surface: 406.821	Negative charged surface: 251.831	Volume: 369.75
Hydrophobic surface: 602.006	Hydrophilic surface: 56.646

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.