MMsINC Database Search


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MMsINC code: MMs01138010

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCC(C)C)c1C)-c1ccccc1

InChI:

InChI=1/C22H23ClN2O/c1-15(2)14-24-22(26)18-13-21(17-9-5-4-6-10-17)25(16(18)3)20-12-8-7-11-19(20)23/h4-13,15H,14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.451 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -5.86571	SlogP: 5.49192	Reactive groups: 0

Topological Properties
Globularity: 0.0527671	Sterimol/B1: 1.969	Sterimol/B2: 3.70162	Sterimol/B3: 4.74154
Sterimol/B4: 9.63147	Sterimol/L: 17.0433

Surface and Volume Properties
Accessible surface: 630.59	Positive charged surface: 359.438	Negative charged surface: 271.152	Volume: 365.625
Hydrophobic surface: 552.916	Hydrophilic surface: 77.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.