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MMsINC code: MMs02489423

Type: Neutral
Formula: C₂₂H₂₇Cl₂N₃O

SMILES:

ClCCN(CCCCNc1c2cc(OC)ccc2nc2c1cccc2)CCCl

InChI:

InChI=1/C22H27Cl2N3O/c1-28-17-8-9-21-19(16-17)22(18-6-2-3-7-20(18)26-21)25-12-4-5-13-27(14-10-23)15-11-24/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.45 kcal/mol

Physical Properties
Molecular Weight: 420.384 g/mol	logS: -5.49893	SlogP: 5.3683	Reactive groups: 1

Topological Properties
Globularity: 0.0667688	Sterimol/B1: 2.41769	Sterimol/B2: 3.94007	Sterimol/B3: 4.7138
Sterimol/B4: 12.0345	Sterimol/L: 16.9387

Surface and Volume Properties
Accessible surface: 734.907	Positive charged surface: 439.814	Negative charged surface: 285.947	Volume: 401.375
Hydrophobic surface: 534.468	Hydrophilic surface: 200.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02489424
NCID-ZINC05722576