MMsINC Database Search


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MMsINC code: MMs00773367

Type: Neutral
Formula: C₂₅H₂₅ClN₂O₂

SMILES:

Clc1ccccc1OCC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25ClN2O2/c26-22-13-7-8-14-23(22)30-19-24(29)27-15-17-28(18-16-27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25H,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.121 kcal/mol

Physical Properties
Molecular Weight: 420.94 g/mol	logS: -5.81866	SlogP: 4.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0577298	Sterimol/B1: 2.49827	Sterimol/B2: 3.47495	Sterimol/B3: 4.30272
Sterimol/B4: 8.97684	Sterimol/L: 18.9233

Surface and Volume Properties
Accessible surface: 704.507	Positive charged surface: 404.839	Negative charged surface: 299.668	Volume: 409.875
Hydrophobic surface: 667.433	Hydrophilic surface: 37.074

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

MMs00773368
CHEMBRIDGE-ZINC04614689