MMsINC Database Search


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MMsINC code: MMs00974188

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.797 kcal/mol

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

Topological Properties
Globularity: 0.295417	Sterimol/B1: 2.5471	Sterimol/B2: 4.30658	Sterimol/B3: 8.84356
Sterimol/B4: 9.19647	Sterimol/L: 14.2625

Surface and Volume Properties
Accessible surface: 638.505	Positive charged surface: 395.844	Negative charged surface: 242.661	Volume: 357.25
Hydrophobic surface: 558.589	Hydrophilic surface: 79.916

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.