MMsINC Database Search


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MMsINC code: MMs03308054

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₃O+

SMILES:

Clc1cc(ccc1Cl)C(O)C[n+]1c2c(n(CCC)c1N)cccc2

InChI:

InChI=1/C18H19Cl2N3O/c1-2-9-22-15-5-3-4-6-16(15)23(18(22)21)11-17(24)12-7-8-13(19)14(20)10-12/h3-8,10,17,21,24H,2,9,11H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6335 kcal/mol

Physical Properties
Molecular Weight: 365.284 g/mol	logS: -5.45375	SlogP: 4.5897	Reactive groups: 0

Topological Properties
Globularity: 0.0328203	Sterimol/B1: 2.48542	Sterimol/B2: 3.28054	Sterimol/B3: 3.59733
Sterimol/B4: 8.17185	Sterimol/L: 17.6075

Surface and Volume Properties
Accessible surface: 596.645	Positive charged surface: 312.518	Negative charged surface: 284.127	Volume: 336.5
Hydrophobic surface: 481.354	Hydrophilic surface: 115.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.