MMsINC Database Search


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MMsINC code: MMs01030839

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1ccccc1Cn1c2c(cccc2)c(CNCc2occc2)c1C(O)=O

InChI:

InChI=1/C22H19ClN2O3/c23-19-9-3-1-6-15(19)14-25-20-10-4-2-8-17(20)18(21(25)22(26)27)13-24-12-16-7-5-11-28-16/h1-11,24H,12-14H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6706 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -5.45327	SlogP: 5.7232	Reactive groups: 0

Topological Properties
Globularity: 0.215806	Sterimol/B1: 2.37025	Sterimol/B2: 3.79612	Sterimol/B3: 5.63161
Sterimol/B4: 9.59537	Sterimol/L: 15.104

Surface and Volume Properties
Accessible surface: 637.308	Positive charged surface: 330.878	Negative charged surface: 302.505	Volume: 365
Hydrophobic surface: 523.565	Hydrophilic surface: 113.743

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.