MMsINC Database Search


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MMsINC code: MMs01138053

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₂

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCCCC)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C23H25ClN2O2/c1-4-5-14-25-23(27)19-15-22(17-10-12-18(28-3)13-11-17)26(16(19)2)21-9-7-6-8-20(21)24/h6-13,15H,4-5,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.323 kcal/mol

Physical Properties
Molecular Weight: 396.918 g/mol	logS: -6.22954	SlogP: 5.64462	Reactive groups: 0

Topological Properties
Globularity: 0.0380021	Sterimol/B1: 3.52704	Sterimol/B2: 4.84027	Sterimol/B3: 5.79936
Sterimol/B4: 7.20398	Sterimol/L: 17.8037

Surface and Volume Properties
Accessible surface: 696.819	Positive charged surface: 441.081	Negative charged surface: 255.738	Volume: 389.25
Hydrophobic surface: 620.251	Hydrophilic surface: 76.568

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.