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MMsINC code: MMs03537887

Type: Ionized
Formula: C₁₈H₂₂Cl₂N₄O₂+2

SMILES:

Clc1cc(ccc1OCCCCOc1ccc(cc1Cl)C(=[NH2+])N)C(=[NH2+])N

InChI:

InChI=1/C18H20Cl2N4O2/c19-13-9-11(17(21)22)3-5-15(13)25-7-1-2-8-26-16-6-4-12(18(23)24)10-14(16)20/h3-6,9-10H,1-2,7-8H2,(H3,21,22)(H3,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4972 kcal/mol

Physical Properties
Molecular Weight: 397.306 g/mol	logS: -6.00908	SlogP: 0.1602	Reactive groups: 0

Topological Properties
Globularity: 0.010632	Sterimol/B1: 2.5317	Sterimol/B2: 2.96174	Sterimol/B3: 4.25799
Sterimol/B4: 6.21923	Sterimol/L: 23.0944

Surface and Volume Properties
Accessible surface: 696.624	Positive charged surface: 442.754	Negative charged surface: 253.87	Volume: 362.375
Hydrophobic surface: 447.352	Hydrophilic surface: 249.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 0

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:

MMs03537886
PUBCHEM-ZINC06091824