MMsINC Database Search


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MMsINC code: MMs01030873

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1ccccc1Cn1c2c(cccc2)c(CNCCCOC)c1C(O)=O

InChI:

InChI=1/C21H23ClN2O3/c1-27-12-6-11-23-13-17-16-8-3-5-10-19(16)24(20(17)21(25)26)14-15-7-2-4-9-18(15)22/h2-5,7-10,23H,6,11-14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8239 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -4.27821	SlogP: 4.7001	Reactive groups: 0

Topological Properties
Globularity: 0.049901	Sterimol/B1: 3.40691	Sterimol/B2: 3.72807	Sterimol/B3: 4.60289
Sterimol/B4: 6.82534	Sterimol/L: 19.4316

Surface and Volume Properties
Accessible surface: 653.159	Positive charged surface: 418.797	Negative charged surface: 229.361	Volume: 371
Hydrophobic surface: 548.688	Hydrophilic surface: 104.471

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.