MMsINC Database Search


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MMsINC code: MMs00915028

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)Cn1cc(c2c1cccc2)C(=O)C1CCCCC1

InChI:

InChI=1/C23H23ClN2O2/c24-19-11-5-6-12-20(19)25-22(27)15-26-14-18(17-10-4-7-13-21(17)26)23(28)16-8-2-1-3-9-16/h4-7,10-14,16H,1-3,8-9,15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8309 kcal/mol

Physical Properties
Molecular Weight: 394.902 g/mol	logS: -6.45894	SlogP: 5.9628	Reactive groups: 0

Topological Properties
Globularity: 0.0988407	Sterimol/B1: 2.4209	Sterimol/B2: 3.29955	Sterimol/B3: 5.17747
Sterimol/B4: 9.20719	Sterimol/L: 17.5334

Surface and Volume Properties
Accessible surface: 666.206	Positive charged surface: 380.69	Negative charged surface: 279.672	Volume: 378.625
Hydrophobic surface: 611.278	Hydrophilic surface: 54.928

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.