MMsINC Database Search


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MMsINC code: MMs00908132

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCc1cc3OCOc3cc1)cccc2

InChI:

InChI=1/C21H21N3O4/c25-20(22-12-14-5-6-18-19(11-14)27-13-26-18)15-7-9-24(10-8-15)21-23-16-3-1-2-4-17(16)28-21/h1-6,11,15H,7-10,12-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7495 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.74847	SlogP: 3.3557	Reactive groups: 0

Topological Properties
Globularity: 0.0423352	Sterimol/B1: 2.38751	Sterimol/B2: 3.80609	Sterimol/B3: 3.87278
Sterimol/B4: 6.56437	Sterimol/L: 21.3113

Surface and Volume Properties
Accessible surface: 665.93	Positive charged surface: 452.875	Negative charged surface: 213.054	Volume: 352
Hydrophobic surface: 516.777	Hydrophilic surface: 149.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.