MMsINC Database Search


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MMsINC code: MMs01152992

Type: Neutral
Formula: C₂₃H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)N1CCCC1)-c1ccccc1C

InChI:

InChI=1/C23H23ClN2O/c1-16-7-3-4-8-21(16)26-17(2)20(23(27)25-13-5-6-14-25)15-22(26)18-9-11-19(24)12-10-18/h3-4,7-12,15H,5-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.164 kcal/mol

Physical Properties
Molecular Weight: 378.903 g/mol	logS: -5.74182	SlogP: 5.65054	Reactive groups: 0

Topological Properties
Globularity: 0.105648	Sterimol/B1: 2.10539	Sterimol/B2: 3.7649	Sterimol/B3: 6.51592
Sterimol/B4: 8.85064	Sterimol/L: 15.7434

Surface and Volume Properties
Accessible surface: 627.106	Positive charged surface: 366.508	Negative charged surface: 260.598	Volume: 372.875
Hydrophobic surface: 592.94	Hydrophilic surface: 34.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.