MMsINC Database Search


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MMsINC code: MMs01030907

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CNC2CCCC2)c1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9482 kcal/mol

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

Topological Properties
Globularity: 0.0689404	Sterimol/B1: 2.43544	Sterimol/B2: 3.91826	Sterimol/B3: 4.41883
Sterimol/B4: 8.94935	Sterimol/L: 17.5346

Surface and Volume Properties
Accessible surface: 635.197	Positive charged surface: 368.941	Negative charged surface: 261.54	Volume: 367.25
Hydrophobic surface: 542.851	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.