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MMsINC code: MMs02302575

Type: Neutral
Formula: C₂₂H₂₄Cl₃N₃

SMILES:

Clc1cc2nc(cc(NCCCN(CCCl)CCCl)c2cc1)-c1ccccc1

InChI:

InChI=1/C22H24Cl3N3/c23-9-13-28(14-10-24)12-4-11-26-21-16-20(17-5-2-1-3-6-17)27-22-15-18(25)7-8-19(21)22/h1-3,5-8,15-16H,4,9-14H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5579 kcal/mol

Physical Properties
Molecular Weight: 436.814 g/mol	logS: -6.52957	SlogP: 6.1368	Reactive groups: 1

Topological Properties
Globularity: 0.0373927	Sterimol/B1: 2.47067	Sterimol/B2: 3.95857	Sterimol/B3: 4.24648
Sterimol/B4: 11.9394	Sterimol/L: 17.1242

Surface and Volume Properties
Accessible surface: 738.797	Positive charged surface: 362.848	Negative charged surface: 365.904	Volume: 406.5
Hydrophobic surface: 561.806	Hydrophilic surface: 176.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules

MMs02302577
NCID-ZINC01666362