MMsINC Database Search


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MMsINC code: MMs00695921

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccccc1-c1nc(Nc2ccccc2OCC)c2c(n1)cccc2

InChI:

InChI=1/C22H18ClN3O/c1-2-27-20-14-8-7-13-19(20)25-22-16-10-4-6-12-18(16)24-21(26-22)15-9-3-5-11-17(15)23/h3-14H,2H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.608 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -7.86354	SlogP: 6.0925	Reactive groups: 0

Topological Properties
Globularity: 0.0278975	Sterimol/B1: 3.16263	Sterimol/B2: 3.33081	Sterimol/B3: 6.35553
Sterimol/B4: 7.13494	Sterimol/L: 16.6639

Surface and Volume Properties
Accessible surface: 618.399	Positive charged surface: 349.513	Negative charged surface: 259.511	Volume: 353.375
Hydrophobic surface: 558.597	Hydrophilic surface: 59.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.