MMsINC Database Search


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MMsINC code: MMs02389272

Type: Neutral
Formula: C₂₂H₂₀ClN₃O

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(N(C)C)cc3)c2cc1

InChI:

InChI=1/C22H20ClN3O/c1-26(2)16-7-5-15(6-8-16)24-22-18-10-4-14(23)12-21(18)25-20-11-9-17(27-3)13-19(20)22/h4-13H,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.159 kcal/mol

Physical Properties
Molecular Weight: 377.875 g/mol	logS: -6.1525	SlogP: 5.8596	Reactive groups: 0

Topological Properties
Globularity: 0.13779	Sterimol/B1: 4.19435	Sterimol/B2: 4.29408	Sterimol/B3: 6.57673
Sterimol/B4: 9.10035	Sterimol/L: 14.6372

Surface and Volume Properties
Accessible surface: 630.22	Positive charged surface: 407.668	Negative charged surface: 217.11	Volume: 359.625
Hydrophobic surface: 578.33	Hydrophilic surface: 51.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.