MMsINC Database Search


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MMsINC code: MMs02165148

Type: Neutral
Formula: C₂₄H₂₄FN₃O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1

InChI:

InChI=1/C24H24FN3O2/c25-20-6-10-22(11-7-20)27-14-16-28(17-15-27)24(29)26-21-8-12-23(13-9-21)30-18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.446 kcal/mol

Physical Properties
Molecular Weight: 405.473 g/mol	logS: -5.30605	SlogP: 5.0252	Reactive groups: 0

Topological Properties
Globularity: 0.0308778	Sterimol/B1: 3.59967	Sterimol/B2: 3.76953	Sterimol/B3: 4.54497
Sterimol/B4: 4.69483	Sterimol/L: 23.9968

Surface and Volume Properties
Accessible surface: 710.111	Positive charged surface: 433.461	Negative charged surface: 276.649	Volume: 388.625
Hydrophobic surface: 654.039	Hydrophilic surface: 56.072

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.