MMsINC Database Search


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MMsINC code: MMs01821723

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)CC(=O)c2c3c(n(C)c2C)cccc3)cc1

InChI:

InChI=1/C22H24FN3O/c1-16-22(19-5-3-4-6-20(19)24(16)2)21(27)15-25-11-13-26(14-12-25)18-9-7-17(23)8-10-18/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.581 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -4.25055	SlogP: 3.98992	Reactive groups: 0

Topological Properties
Globularity: 0.0356317	Sterimol/B1: 2.14784	Sterimol/B2: 2.73014	Sterimol/B3: 4.11246
Sterimol/B4: 8.45835	Sterimol/L: 18.9276

Surface and Volume Properties
Accessible surface: 628.614	Positive charged surface: 403	Negative charged surface: 220.079	Volume: 357.5
Hydrophobic surface: 590.891	Hydrophilic surface: 37.723

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.