MMsINC Database Search


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MMsINC code: MMs00392703

Type: Neutral
Formula: C₂₁H₂₁ClFN₃O₂

SMILES:

Clc1nc2c(cc1CN(CCOC)C(=O)Nc1ccc(F)cc1)cc(cc2)C

InChI:

InChI=1/C21H21ClFN3O2/c1-14-3-8-19-15(11-14)12-16(20(22)25-19)13-26(9-10-28-2)21(27)24-18-6-4-17(23)5-7-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7285 kcal/mol

Physical Properties
Molecular Weight: 401.869 g/mol	logS: -5.63573	SlogP: 5.28262	Reactive groups: 0

Topological Properties
Globularity: 0.154509	Sterimol/B1: 2.39062	Sterimol/B2: 4.39544	Sterimol/B3: 6.77828
Sterimol/B4: 7.56905	Sterimol/L: 15.2441

Surface and Volume Properties
Accessible surface: 663.325	Positive charged surface: 386.197	Negative charged surface: 272.182	Volume: 370.5
Hydrophobic surface: 611.553	Hydrophilic surface: 51.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.