MMsINC Database Search


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MMsINC code: MMs01399026

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)COC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C21H19ClN2O3/c1-14-12-18(17-4-2-3-5-19(17)24-14)21(26)27-13-20(25)23-11-10-15-6-8-16(22)9-7-15/h2-9,12H,10-11,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5655 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -5.40477	SlogP: 3.71229	Reactive groups: 0

Topological Properties
Globularity: 0.0220378	Sterimol/B1: 1.969	Sterimol/B2: 3.61112	Sterimol/B3: 3.73852
Sterimol/B4: 8.65134	Sterimol/L: 21.9942

Surface and Volume Properties
Accessible surface: 676.468	Positive charged surface: 373.953	Negative charged surface: 297.473	Volume: 356.125
Hydrophobic surface: 577.337	Hydrophilic surface: 99.131

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.