MMsINC Database Search


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MMsINC code: MMs01367959

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NCCC)=O

InChI:

InChI=1/C21H19ClN2O3/c1-2-11-23-20(25)13-27-21(26)17-12-19(14-7-9-15(22)10-8-14)24-18-6-4-3-5-16(17)18/h3-10,12H,2,11,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3006 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -6.18617	SlogP: 4.2382	Reactive groups: 0

Topological Properties
Globularity: 0.00681348	Sterimol/B1: 2.42654	Sterimol/B2: 2.61679	Sterimol/B3: 7.4825
Sterimol/B4: 7.9104	Sterimol/L: 18.046

Surface and Volume Properties
Accessible surface: 666.965	Positive charged surface: 364.95	Negative charged surface: 290.98	Volume: 358.875
Hydrophobic surface: 545.345	Hydrophilic surface: 121.62

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.