MMsINC Database Search


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MMsINC code: MMs01369294

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2)c(C(OCC(=O)NCC)=O)c1C

InChI:

InChI=1/C21H19ClN2O3/c1-3-23-18(25)12-27-21(26)19-13(2)20(14-7-6-8-15(22)11-14)24-17-10-5-4-9-16(17)19/h4-11H,3,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8668 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -6.14487	SlogP: 4.15652	Reactive groups: 0

Topological Properties
Globularity: 0.0433715	Sterimol/B1: 2.82326	Sterimol/B2: 4.38009	Sterimol/B3: 4.4257
Sterimol/B4: 8.41063	Sterimol/L: 19.5751

Surface and Volume Properties
Accessible surface: 663.266	Positive charged surface: 356.086	Negative charged surface: 299.979	Volume: 356.25
Hydrophobic surface: 539.908	Hydrophilic surface: 123.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.