MMsINC Database Search


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MMsINC code: MMs02309122

Type: Neutral
Formula: C₁₇H₁₉ClN₂O

SMILES:

Clc1cc2c(nc3c(CCCC3)c2N2CCOCC2)cc1

InChI:

InChI=1/C17H19ClN2O/c18-12-5-6-16-14(11-12)17(20-7-9-21-10-8-20)13-3-1-2-4-15(13)19-16/h5-6,11H,1-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.837 kcal/mol

Physical Properties
Molecular Weight: 302.805 g/mol	logS: -4.01541	SlogP: 3.60354	Reactive groups: 0

Topological Properties
Globularity: 0.135026	Sterimol/B1: 2.49606	Sterimol/B2: 3.53791	Sterimol/B3: 3.6175
Sterimol/B4: 8.67147	Sterimol/L: 12.794

Surface and Volume Properties
Accessible surface: 511.024	Positive charged surface: 344.964	Negative charged surface: 162.727	Volume: 283.625
Hydrophobic surface: 469.864	Hydrophilic surface: 41.16

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.