MMsINC Database Search


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MMsINC code: MMs01294037

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(cc1)C(=O)N(CC)CC

InChI:

InChI=1/C19H20ClN3O5/c1-3-22(4-2)19(25)13-5-7-14(8-6-13)21-18(24)12-28-17-10-9-15(23(26)27)11-16(17)20/h5-11H,3-4,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.18 kcal/mol

Physical Properties
Molecular Weight: 405.838 g/mol	logS: -5.65077	SlogP: 3.7477	Reactive groups: 0

Topological Properties
Globularity: 0.023388	Sterimol/B1: 2.89552	Sterimol/B2: 3.22129	Sterimol/B3: 4.18554
Sterimol/B4: 6.0935	Sterimol/L: 21.7868

Surface and Volume Properties
Accessible surface: 667.427	Positive charged surface: 344.798	Negative charged surface: 322.629	Volume: 359.875
Hydrophobic surface: 466.708	Hydrophilic surface: 200.719

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.