MMsINC Database Search


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MMsINC code: MMs01024780

Type: Neutral
Formula: C₂₁H₂₂ClFN₂O₃

SMILES:

Clc1cc(F)ccc1Cn1c2c(ccc(OC)c2)c(CNCCC)c1C(O)=O

InChI:

InChI=1/C21H22ClFN2O3/c1-3-8-24-11-17-16-7-6-15(28-2)10-19(16)25(20(17)21(26)27)12-13-4-5-14(23)9-18(13)22/h4-7,9-10,24H,3,8,11-12H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7059 kcal/mol

Physical Properties
Molecular Weight: 404.869 g/mol	logS: -4.80814	SlogP: 5.2213	Reactive groups: 0

Topological Properties
Globularity: 0.0720372	Sterimol/B1: 3.61457	Sterimol/B2: 3.77651	Sterimol/B3: 5.25065
Sterimol/B4: 7.98875	Sterimol/L: 17.1321

Surface and Volume Properties
Accessible surface: 647.8	Positive charged surface: 400.262	Negative charged surface: 242.255	Volume: 370.125
Hydrophobic surface: 520.221	Hydrophilic surface: 127.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.