MMsINC Database Search


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MMsINC code: MMs00267695

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂

SMILES:

Clc1cc(NCC(O)Cn2c3c(c4c2cccc4)cccc3)c(OC)cc1

InChI:

InChI=1/C22H21ClN2O2/c1-27-22-11-10-15(23)12-19(22)24-13-16(26)14-25-20-8-4-2-6-17(20)18-7-3-5-9-21(18)25/h2-12,16,24,26H,13-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.914 kcal/mol

Physical Properties
Molecular Weight: 380.875 g/mol	logS: -5.5884	SlogP: 5.1959	Reactive groups: 0

Topological Properties
Globularity: 0.116017	Sterimol/B1: 2.49546	Sterimol/B2: 5.80021	Sterimol/B3: 6.09853
Sterimol/B4: 8.6564	Sterimol/L: 16.6831

Surface and Volume Properties
Accessible surface: 651.218	Positive charged surface: 368.741	Negative charged surface: 271.33	Volume: 364.875
Hydrophobic surface: 604.618	Hydrophilic surface: 46.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.