MMsINC Database Search


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MMsINC code: MMs00183854

Type: Neutral
Formula: C₂₃H₂₈Cl₂N₄+2

SMILES:

Clc1cc2[n+](CCC[n+]3c4cc(Cl)ccc4n(CC)c3C)c(n(c2cc1)CC)C

InChI:

InChI=1/C23H28Cl2N4/c1-5-26-16(3)28(22-14-18(24)8-10-20(22)26)12-7-13-29-17(4)27(6-2)21-11-9-19(25)15-23(21)29/h8-11,14-15H,5-7,12-13H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1727 kcal/mol

Physical Properties
Molecular Weight: 431.411 g/mol	logS: -5.85523	SlogP: 6.29034	Reactive groups: 0

Topological Properties
Globularity: 0.0685112	Sterimol/B1: 3.33798	Sterimol/B2: 3.86823	Sterimol/B3: 5.56339
Sterimol/B4: 8.95902	Sterimol/L: 17.0016

Surface and Volume Properties
Accessible surface: 706.644	Positive charged surface: 406.214	Negative charged surface: 300.43	Volume: 419.75
Hydrophobic surface: 596.182	Hydrophilic surface: 110.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.