MMsINC Database Search


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MMsINC code: MMs02389533

Type: Neutral
Formula: C₂₇H₃₂Cl₂N₂

SMILES:

Clc1cc(N(CC)CC)ccc1C(c1ccc(N(CC)CC)cc1Cl)c1ccccc1

InChI:

InChI=1/C27H32Cl2N2/c1-5-30(6-2)21-14-16-23(25(28)18-21)27(20-12-10-9-11-13-20)24-17-15-22(19-26(24)29)31(7-3)8-4/h9-19,27H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.632 kcal/mol

Physical Properties
Molecular Weight: 455.473 g/mol	logS: -7.46251	SlogP: 7.866	Reactive groups: 0

Topological Properties
Globularity: 0.141297	Sterimol/B1: 4.14871	Sterimol/B2: 4.79624	Sterimol/B3: 5.32607
Sterimol/B4: 8.07343	Sterimol/L: 17.5007

Surface and Volume Properties
Accessible surface: 747.88	Positive charged surface: 451.441	Negative charged surface: 296.439	Volume: 456.75
Hydrophobic surface: 627.695	Hydrophilic surface: 120.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.