MMsINC Database Search


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MMsINC code: MMs03307691

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₃O+

SMILES:

Clc1cc(ccc1Cl)C(O)Cn1c2c([n+](CC=C)c1N)cccc2

InChI:

InChI=1/C18H17Cl2N3O/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/h2-8,10,17,21,24H,1,9,11H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5158 kcal/mol

Physical Properties
Molecular Weight: 363.268 g/mol	logS: -5.421	SlogP: 4.3657	Reactive groups: 0

Topological Properties
Globularity: 0.0395549	Sterimol/B1: 2.24795	Sterimol/B2: 2.38156	Sterimol/B3: 3.87672
Sterimol/B4: 8.9643	Sterimol/L: 16.4085

Surface and Volume Properties
Accessible surface: 584.537	Positive charged surface: 285.578	Negative charged surface: 298.959	Volume: 334.625
Hydrophobic surface: 445.454	Hydrophilic surface: 139.083

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.