MMsINC Database Search


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MMsINC code: MMs02301030

Type: Ionized
Formula: C₁₈H₂₂Cl₂NO+

SMILES:

Clc1ccc(cc1)C([NH2+]CCCC)C(O)c1ccc(Cl)cc1

InChI:

InChI=1/C18H21Cl2NO/c1-2-3-12-21-17(13-4-8-15(19)9-5-13)18(22)14-6-10-16(20)11-7-14/h4-11,17-18,21-22H,2-3,12H2,1H3/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3821 kcal/mol

Physical Properties
Molecular Weight: 339.286 g/mol	logS: -5.17913	SlogP: 4.3226	Reactive groups: 0

Topological Properties
Globularity: 0.162248	Sterimol/B1: 2.32718	Sterimol/B2: 3.56721	Sterimol/B3: 4.19975
Sterimol/B4: 11.4701	Sterimol/L: 14.8863

Surface and Volume Properties
Accessible surface: 620.538	Positive charged surface: 338.793	Negative charged surface: 281.745	Volume: 330.875
Hydrophobic surface: 559.26	Hydrophilic surface: 61.278

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02301029
NCID-ZINC01664845