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MMsINC code: MMs03571228

Type: Ionized
Formula: C₁₈H₂₆Cl₂N₃+

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH2+]CC(CCCC)CC

InChI:

InChI=1/C18H25Cl2N3/c1-3-5-6-13(4-2)10-21-11-14-12-22-23-18(14)16-8-7-15(19)9-17(16)20/h7-9,12-13,21H,3-6,10-11H2,1-2H3,(H,22,23)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2499 kcal/mol

Physical Properties
Molecular Weight: 355.333 g/mol	logS: -6.19242	SlogP: 4.9297	Reactive groups: 0

Topological Properties
Globularity: 0.243217	Sterimol/B1: 2.90124	Sterimol/B2: 4.39106	Sterimol/B3: 6.20037
Sterimol/B4: 6.65315	Sterimol/L: 14.9913

Surface and Volume Properties
Accessible surface: 643.751	Positive charged surface: 403.402	Negative charged surface: 240.35	Volume: 354.375
Hydrophobic surface: 531.178	Hydrophilic surface: 112.573

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

search links for this molecule:

Parent related molecule:

MMs03571227
PUBCHEM-ZINC06160096