MMsINC Database Search


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MMsINC code: MMs03290767

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccccc1C(O)c1n(Cc2ccccc2)c(nc1)C

InChI:

InChI=1/C18H17ClN2O/c1-13-20-11-17(18(22)15-9-5-6-10-16(15)19)21(13)12-14-7-3-2-4-8-14/h2-11,18,22H,12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5346 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.06943	SlogP: 4.33682	Reactive groups: 0

Topological Properties
Globularity: 0.148922	Sterimol/B1: 2.54214	Sterimol/B2: 3.18484	Sterimol/B3: 5.3264
Sterimol/B4: 7.76699	Sterimol/L: 14.297

Surface and Volume Properties
Accessible surface: 511.376	Positive charged surface: 269.245	Negative charged surface: 242.131	Volume: 296.375
Hydrophobic surface: 469.617	Hydrophilic surface: 41.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.