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MMsINC code: MMs03537884

Type: Ionized
Formula: C₁₉H₂₄Cl₂N₄O₂+2

SMILES:

Clc1cc(ccc1OCCCCCOc1ccc(cc1Cl)C(=[NH2+])N)C(=[NH2+])N

InChI:

InChI=1/C19H22Cl2N4O2/c20-14-10-12(18(22)23)4-6-16(14)26-8-2-1-3-9-27-17-7-5-13(19(24)25)11-15(17)21/h4-7,10-11H,1-3,8-9H2,(H3,22,23)(H3,24,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9686 kcal/mol

Physical Properties
Molecular Weight: 411.333 g/mol	logS: -6.21085	SlogP: 0.5503	Reactive groups: 0

Topological Properties
Globularity: 0.0101315	Sterimol/B1: 2.54216	Sterimol/B2: 2.58362	Sterimol/B3: 2.83121
Sterimol/B4: 6.4245	Sterimol/L: 24.1914

Surface and Volume Properties
Accessible surface: 733.781	Positive charged surface: 476.347	Negative charged surface: 257.434	Volume: 380
Hydrophobic surface: 484.3	Hydrophilic surface: 249.481

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:

MMs03537883
PUBCHEM-ZINC06091822