MMsINC Database Search


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MMsINC code: MMs01047599

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)N1CCOCC1

InChI:

InChI=1/C22H23ClN2O2/c23-20-7-3-1-5-18(20)16-25-15-17(19-6-2-4-8-21(19)25)9-10-22(26)24-11-13-27-14-12-24/h1-8,15H,9-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2504 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -4.34599	SlogP: 4.40077	Reactive groups: 0

Topological Properties
Globularity: 0.0621416	Sterimol/B1: 3.13176	Sterimol/B2: 4.12398	Sterimol/B3: 5.10507
Sterimol/B4: 6.15937	Sterimol/L: 18.282

Surface and Volume Properties
Accessible surface: 648.194	Positive charged surface: 412.487	Negative charged surface: 231.402	Volume: 369.5
Hydrophobic surface: 584.042	Hydrophilic surface: 64.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.