MMsINC Database Search


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MMsINC code: MMs00463951

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)CN1CC(=O)N2CCc3c([nH]c4c3cccc4)C2(C)C1=O

InChI:

InChI=1/C22H20ClN3O2/c1-22-20-17(16-4-2-3-5-18(16)24-20)10-11-26(22)19(27)13-25(21(22)28)12-14-6-8-15(23)9-7-14/h2-9,24H,10-13H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.293 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -5.09653	SlogP: 4.04147	Reactive groups: 0

Topological Properties
Globularity: 0.0915771	Sterimol/B1: 2.10171	Sterimol/B2: 5.24798	Sterimol/B3: 5.34627
Sterimol/B4: 6.18236	Sterimol/L: 18.056

Surface and Volume Properties
Accessible surface: 612.953	Positive charged surface: 340.785	Negative charged surface: 267.296	Volume: 362.5
Hydrophobic surface: 523.591	Hydrophilic surface: 89.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.