MMsINC Database Search


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MMsINC code: MMs00392690

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1nc2c(cc1CN(C(=O)c1ccc(cc1)C)CCOC)cc(cc2)C

InChI:

InChI=1/C22H23ClN2O2/c1-15-4-7-17(8-5-15)22(26)25(10-11-27-3)14-19-13-18-12-16(2)6-9-20(18)24-21(19)23/h4-9,12-13H,10-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.105 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.91749	SlogP: 5.06024	Reactive groups: 0

Topological Properties
Globularity: 0.13817	Sterimol/B1: 2.57308	Sterimol/B2: 2.57449	Sterimol/B3: 7.04354
Sterimol/B4: 9.19099	Sterimol/L: 17.2908

Surface and Volume Properties
Accessible surface: 650.876	Positive charged surface: 402.643	Negative charged surface: 242.664	Volume: 370.125
Hydrophobic surface: 595.349	Hydrophilic surface: 55.527

Pharmacophoric Properties
Hydrogen bond donors: 0	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.