MMsINC Database Search


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MMsINC code: MMs02000932

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)CN1CCc2c(cccc2OCC(=O)N2CCCC2)C1=O

InChI:

InChI=1/C22H23ClN2O3/c23-17-8-6-16(7-9-17)14-25-13-10-18-19(22(25)27)4-3-5-20(18)28-15-21(26)24-11-1-2-12-24/h3-9H,1-2,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0576 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -4.78042	SlogP: 3.80607	Reactive groups: 0

Topological Properties
Globularity: 0.0473089	Sterimol/B1: 2.4811	Sterimol/B2: 3.9347	Sterimol/B3: 5.00643
Sterimol/B4: 7.56128	Sterimol/L: 20.1273

Surface and Volume Properties
Accessible surface: 667.817	Positive charged surface: 419.162	Negative charged surface: 248.655	Volume: 376.75
Hydrophobic surface: 598.256	Hydrophilic surface: 69.561

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

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Ions/Tautomers related molecules: no related molecules available.