MMsINC Database Search


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MMsINC code: MMs02862102

Type: Neutral
Formula: C₂₁H₂₇ClN₃O₂+

SMILES:

Clc1cccc(C)c1NC(=O)C[N+](CC(=O)Nc1c(cccc1C)C)(C)C

InChI:

InChI=1/C21H26ClN3O2/c1-14-8-6-9-15(2)20(14)23-18(26)12-25(4,5)13-19(27)24-21-16(3)10-7-11-17(21)22/h6-11H,12-13H2,1-5H3,(H-,23,24,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.696 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -4.56661	SlogP: 3.91886	Reactive groups: 0

Topological Properties
Globularity: 0.0493598	Sterimol/B1: 2.55761	Sterimol/B2: 2.89153	Sterimol/B3: 4.03468
Sterimol/B4: 6.76152	Sterimol/L: 18.8353

Surface and Volume Properties
Accessible surface: 649.277	Positive charged surface: 416.056	Negative charged surface: 233.221	Volume: 377.25
Hydrophobic surface: 575.652	Hydrophilic surface: 73.625

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

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.