MMsINC Database Search


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MMsINC code: MMs01034212

Type: Neutral
Formula: C₂₃H₂₄ClFN₂O₂

SMILES:

Clc1cc(F)ccc1Cn1c(C)c(CNCc2ccc(cc2)C)c(C(O)=O)c1C

InChI:

InChI=1/C23H24ClFN2O2/c1-14-4-6-17(7-5-14)11-26-12-20-15(2)27(16(3)22(20)23(28)29)13-18-8-9-19(25)10-21(18)24/h4-10,26H,11-13H2,1-3H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7241 kcal/mol

Physical Properties
Molecular Weight: 414.908 g/mol	logS: -5.09778	SlogP: 6.04136	Reactive groups: 0

Topological Properties
Globularity: 0.0740306	Sterimol/B1: 2.51798	Sterimol/B2: 4.85352	Sterimol/B3: 5.32805
Sterimol/B4: 6.26663	Sterimol/L: 19.7215

Surface and Volume Properties
Accessible surface: 679.92	Positive charged surface: 368.185	Negative charged surface: 311.734	Volume: 392
Hydrophobic surface: 558.577	Hydrophilic surface: 121.343

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.