MMsINC Database Search


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MMsINC code: MMs00891700

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₂

SMILES:

Clc1ccccc1CN(Cc1cccnc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H22ClN3O2/c1-2-28-20-11-9-19(10-12-20)25-22(27)26(15-17-6-5-13-24-14-17)16-18-7-3-4-8-21(18)23/h3-14H,2,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6241 kcal/mol

Physical Properties
Molecular Weight: 395.89 g/mol	logS: -4.71174	SlogP: 5.9008	Reactive groups: 0

Topological Properties
Globularity: 0.0636184	Sterimol/B1: 3.78442	Sterimol/B2: 3.83279	Sterimol/B3: 6.03743
Sterimol/B4: 8.03201	Sterimol/L: 17.6103

Surface and Volume Properties
Accessible surface: 667.169	Positive charged surface: 408.418	Negative charged surface: 258.751	Volume: 377.25
Hydrophobic surface: 594.652	Hydrophilic surface: 72.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.