MMsINC Database Search


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MMsINC code: MMs01966022

Type: Tautomer
Formula: C₂₅H₂₈Cl₂N₂

SMILES:

Clc1ccccc1CC(CCNCc1ccc(N(C)C)cc1)c1ccc(Cl)cc1

InChI:

InChI=1/C25H28Cl2N2/c1-29(2)24-13-7-19(8-14-24)18-28-16-15-21(20-9-11-23(26)12-10-20)17-22-5-3-4-6-25(22)27/h3-14,21,28H,15-18H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9677 kcal/mol

Physical Properties
Molecular Weight: 427.419 g/mol	logS: -6.25644	SlogP: 6.83197	Reactive groups: 0

Topological Properties
Globularity: 0.0469807	Sterimol/B1: 2.67304	Sterimol/B2: 5.08379	Sterimol/B3: 6.088
Sterimol/B4: 6.60266	Sterimol/L: 20.7659

Surface and Volume Properties
Accessible surface: 734.761	Positive charged surface: 444.102	Negative charged surface: 290.658	Volume: 429.125
Hydrophobic surface: 712.824	Hydrophilic surface: 21.937

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

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

search links for this molecule:

Parent related molecule:

MMs01966021
IBS-ZINC06672324