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MMsINC code: MMs02296024

Type: Ionized
Formula: C₁₈H₂₅Cl₂N₂O+

SMILES:

Clc1cc(ccc1Cl)C(=O)N(C)C1CCCCC1[NH+]1CCCC1

InChI:

InChI=1/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3/p+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3111 kcal/mol

Physical Properties
Molecular Weight: 356.317 g/mol	logS: -4.2754	SlogP: 3.0553	Reactive groups: 0

Topological Properties
Globularity: 0.127458	Sterimol/B1: 2.39685	Sterimol/B2: 4.692	Sterimol/B3: 4.71041
Sterimol/B4: 6.74744	Sterimol/L: 14.5758

Surface and Volume Properties
Accessible surface: 569.666	Positive charged surface: 348.128	Negative charged surface: 221.538	Volume: 343.125
Hydrophobic surface: 537.611	Hydrophilic surface: 32.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02296023
NCID-ZINC01657963