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MMsINC code: MMs01157691

Type: Neutral
Formula: C₂₅H₂₉ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCCCC)-c1cc(OC)ccc1

InChI:

InChI=1/C25H29ClN2O2/c1-4-5-6-7-15-27-25(29)23-17-24(19-11-13-20(26)14-12-19)28(18(23)2)21-9-8-10-22(16-21)30-3/h8-14,16-17H,4-7,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8187 kcal/mol

Physical Properties
Molecular Weight: 424.972 g/mol	logS: -7.25998	SlogP: 6.42482	Reactive groups: 0

Topological Properties
Globularity: 0.0266243	Sterimol/B1: 3.29446	Sterimol/B2: 4.272	Sterimol/B3: 5.33254
Sterimol/B4: 7.55209	Sterimol/L: 21.8548

Surface and Volume Properties
Accessible surface: 765.651	Positive charged surface: 487.687	Negative charged surface: 277.964	Volume: 427.875
Hydrophobic surface: 683.259	Hydrophilic surface: 82.392

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

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Ions/Tautomers related molecules: no related molecules available.