MMsINC Database Search


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MMsINC code: MMs00991085

Type: Neutral
Formula: C₂₂H₂₁ClN₂O

SMILES:

Clc1ccccc1CNC(=O)C1CCC(=CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H21ClN2O/c23-20-7-3-1-5-17(20)13-25-22(26)16-11-9-15(10-12-16)19-14-24-21-8-4-2-6-18(19)21/h1-9,14,16,24H,10-13H2,(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4955 kcal/mol

Physical Properties
Molecular Weight: 364.876 g/mol	logS: -5.02289	SlogP: 5.5876	Reactive groups: 0

Topological Properties
Globularity: 0.0722368	Sterimol/B1: 2.85017	Sterimol/B2: 4.21821	Sterimol/B3: 4.70744
Sterimol/B4: 5.12708	Sterimol/L: 18.8032

Surface and Volume Properties
Accessible surface: 633.6	Positive charged surface: 363.372	Negative charged surface: 266.866	Volume: 353.75
Hydrophobic surface: 536.441	Hydrophilic surface: 97.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.