MMsINC Database Search


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MMsINC code: MMs01725162

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1cc2c(cc1)C(c1ncccc1CC2)=C1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3178 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -4.19605	SlogP: 4.70503	Reactive groups: 0

Topological Properties
Globularity: 0.101433	Sterimol/B1: 3.90837	Sterimol/B2: 4.04802	Sterimol/B3: 6.54173
Sterimol/B4: 6.77751	Sterimol/L: 16.1114

Surface and Volume Properties
Accessible surface: 630.956	Positive charged surface: 413.421	Negative charged surface: 217.535	Volume: 364.875
Hydrophobic surface: 564.95	Hydrophilic surface: 66.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.