MMsINC Database Search


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MMsINC code: MMs01370772

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COc1ncnc2c1cccc2

InChI:

InChI=1/C20H21N3O4/c1-25-17-8-7-14(11-18(17)26-2)9-10-21-19(24)12-27-20-15-5-3-4-6-16(15)22-13-23-20/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7964 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.59876	SlogP: 2.38467	Reactive groups: 0

Topological Properties
Globularity: 0.0621266	Sterimol/B1: 2.50981	Sterimol/B2: 3.23887	Sterimol/B3: 5.87786
Sterimol/B4: 6.40205	Sterimol/L: 21.1937

Surface and Volume Properties
Accessible surface: 678.668	Positive charged surface: 491.488	Negative charged surface: 181.434	Volume: 352.375
Hydrophobic surface: 535.549	Hydrophilic surface: 143.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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.