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MMsINC code: MMs02510211

Type: Ionized
Formula: C₂₁H₂₆Cl₂N₃O+

SMILES:

ClCC[NH+](CCCNc1c2cc(OC)ccc2nc2c1cccc2)CCCl

InChI:

InChI=1/C21H25Cl2N3O/c1-27-16-7-8-20-18(15-16)21(17-5-2-3-6-19(17)25-20)24-11-4-12-26(13-9-22)14-10-23/h2-3,5-8,15H,4,9-14H2,1H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.644 kcal/mol

Physical Properties
Molecular Weight: 407.365 g/mol	logS: -5.27277	SlogP: 3.5611	Reactive groups: 1

Topological Properties
Globularity: 0.0902394	Sterimol/B1: 2.26791	Sterimol/B2: 4.91989	Sterimol/B3: 5.80219
Sterimol/B4: 12.1752	Sterimol/L: 15.6768

Surface and Volume Properties
Accessible surface: 707.227	Positive charged surface: 425.008	Negative charged surface: 272.768	Volume: 394.75
Hydrophobic surface: 498.697	Hydrophilic surface: 208.53

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

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Parent related molecule:

MMs02510210
NCID-ZINC05888248