MMsINC Database Search


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MMsINC code: MMs00982305

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1cc2c(n(nc2-c2ccccc2)C(C(=O)NCc2occc2)C)cc1

InChI:

InChI=1/C21H18ClN3O2/c1-14(21(26)23-13-17-8-5-11-27-17)25-19-10-9-16(22)12-18(19)20(24-25)15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.757 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -6.71033	SlogP: 5.189	Reactive groups: 0

Topological Properties
Globularity: 0.0696245	Sterimol/B1: 2.236	Sterimol/B2: 5.64904	Sterimol/B3: 5.79617
Sterimol/B4: 6.59558	Sterimol/L: 17.8279

Surface and Volume Properties
Accessible surface: 659.903	Positive charged surface: 318.887	Negative charged surface: 335.959	Volume: 355.5
Hydrophobic surface: 576.896	Hydrophilic surface: 83.007

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.