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MMsINC code: MMs03955346

Type: Neutral
Formula: C₂₂H₂₄Cl₂N₄

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1CN1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C22H24Cl2N4/c1-15-4-3-5-21(16(15)2)28-10-8-27(9-11-28)14-17-13-25-26-22(17)19-7-6-18(23)12-20(19)24/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.085 kcal/mol

Physical Properties
Molecular Weight: 415.368 g/mol	logS: -6.06111	SlogP: 5.58894	Reactive groups: 0

Topological Properties
Globularity: 0.1401	Sterimol/B1: 3.85509	Sterimol/B2: 4.05275	Sterimol/B3: 5.94275
Sterimol/B4: 6.36095	Sterimol/L: 15.1782

Surface and Volume Properties
Accessible surface: 646.827	Positive charged surface: 374.582	Negative charged surface: 272.245	Volume: 388
Hydrophobic surface: 576.363	Hydrophilic surface: 70.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules

MMs03955347
VITASM-ZINC04677015