MMsINC Database Search


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MMsINC code: MMs01030877

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1)Cn1c2c(cccc2)c(CNC2CCCC2)c1C(O)=O

InChI:

InChI=1/C22H23ClN2O2/c23-16-7-5-6-15(12-16)14-25-20-11-4-3-10-18(20)19(21(25)22(26)27)13-24-17-8-1-2-9-17/h3-7,10-12,17,24H,1-2,8-9,13-14H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1228 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -4.88972	SlogP: 5.6062	Reactive groups: 0

Topological Properties
Globularity: 0.0668543	Sterimol/B1: 2.44253	Sterimol/B2: 3.49519	Sterimol/B3: 3.86661
Sterimol/B4: 8.97411	Sterimol/L: 17.4005

Surface and Volume Properties
Accessible surface: 636.769	Positive charged surface: 369.85	Negative charged surface: 262.203	Volume: 368.625
Hydrophobic surface: 544.423	Hydrophilic surface: 92.346

Pharmacophoric Properties
Hydrogen bond donors: 3	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.