MMsINC Database Search


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MMsINC code: MMs01187294

Type: Neutral
Formula: C₂₂H₂₁Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1Cn1ccnc1CN(C(=O)C1CCC1)c1ccccc1

InChI:

InChI=1/C22H21Cl2N3O/c23-18-10-9-17(20(24)13-18)14-26-12-11-25-21(26)15-27(19-7-2-1-3-8-19)22(28)16-5-4-6-16/h1-3,7-13,16H,4-6,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.307 kcal/mol

Physical Properties
Molecular Weight: 414.336 g/mol	logS: -5.63949	SlogP: 6.1043	Reactive groups: 0

Topological Properties
Globularity: 0.0937491	Sterimol/B1: 2.82066	Sterimol/B2: 3.24302	Sterimol/B3: 4.89976
Sterimol/B4: 8.23058	Sterimol/L: 17.4703

Surface and Volume Properties
Accessible surface: 638.276	Positive charged surface: 234.493	Negative charged surface: 262.609	Volume: 382.375
Hydrophobic surface: 600.709	Hydrophilic surface: 37.567

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