MMsINC Database Search


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MMsINC code: MMs03650928

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₃

SMILES:

Clc1ccc(nc1)\N=C\C=1c2c(cccc2)C(=O)N(C=1O)c1ccc(OCC)cc1

InChI:

InChI=1/C23H18ClN3O3/c1-2-30-17-10-8-16(9-11-17)27-22(28)19-6-4-3-5-18(19)20(23(27)29)14-26-21-12-7-15(24)13-25-21/h3-14,29H,2H2,1H3/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.46 kcal/mol

Physical Properties
Molecular Weight: 419.868 g/mol	logS: -5.73291	SlogP: 5.4232	Reactive groups: 0

Topological Properties
Globularity: 0.0240846	Sterimol/B1: 2.94108	Sterimol/B2: 4.00773	Sterimol/B3: 5.02189
Sterimol/B4: 8.61862	Sterimol/L: 19.9304

Surface and Volume Properties
Accessible surface: 679.292	Positive charged surface: 384.491	Negative charged surface: 294.8	Volume: 379.375
Hydrophobic surface: 562.155	Hydrophilic surface: 117.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.