MMsINC Database Search


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MMsINC code: MMs00974187

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₃

SMILES:

Clc1ccc(nc1)N1C(Nc2cc(OC)ccc2OC)c2c(cccc2)C1=O

InChI:

InChI=1/C21H18ClN3O3/c1-27-14-8-9-18(28-2)17(11-14)24-20-15-5-3-4-6-16(15)21(26)25(20)19-10-7-13(22)12-23-19/h3-12,20,24H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.789 kcal/mol

Physical Properties
Molecular Weight: 395.846 g/mol	logS: -4.73098	SlogP: 4.6188	Reactive groups: 0

Topological Properties
Globularity: 0.287469	Sterimol/B1: 2.54711	Sterimol/B2: 4.39874	Sterimol/B3: 8.85641
Sterimol/B4: 9.08377	Sterimol/L: 14.2488

Surface and Volume Properties
Accessible surface: 631.78	Positive charged surface: 396.98	Negative charged surface: 234.8	Volume: 357.125
Hydrophobic surface: 553.107	Hydrophilic surface: 78.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.