MMsINC Database Search


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MMsINC code: MMs01725175

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₅

SMILES:

Clc1ccc(OC(C(OCCn2c3c(nc2)N(C)C(=O)N(C)C3=O)=O)(C)C)cc1

InChI:

InChI=1/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9722 kcal/mol

Physical Properties
Molecular Weight: 420.853 g/mol	logS: -4.32993	SlogP: 2.8455	Reactive groups: 0

Topological Properties
Globularity: 0.0975906	Sterimol/B1: 2.47672	Sterimol/B2: 3.96933	Sterimol/B3: 5.80455
Sterimol/B4: 7.39868	Sterimol/L: 17.333

Surface and Volume Properties
Accessible surface: 676.463	Positive charged surface: 442.004	Negative charged surface: 234.459	Volume: 371.75
Hydrophobic surface: 529.128	Hydrophilic surface: 147.335

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

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Ions/Tautomers related molecules: no related molecules available.