MMsINC Database Search


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MMsINC code: MMs03193322

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1ccc(OCCCCn2c3c(nc2)cccc3)c(C)c1C

InChI:

InChI=1/C19H21ClN2O/c1-14-15(2)19(10-9-16(14)20)23-12-6-5-11-22-13-21-17-7-3-4-8-18(17)22/h3-4,7-10,13H,5-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8255 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -5.00208	SlogP: 5.43214	Reactive groups: 0

Topological Properties
Globularity: 0.0570245	Sterimol/B1: 2.40079	Sterimol/B2: 3.20944	Sterimol/B3: 4.95181
Sterimol/B4: 6.34388	Sterimol/L: 18.4813

Surface and Volume Properties
Accessible surface: 609.99	Positive charged surface: 370.699	Negative charged surface: 239.29	Volume: 325.375
Hydrophobic surface: 580.031	Hydrophilic surface: 29.959

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.