MMsINC Database Search


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MMsINC code: MMs02610075

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(c1ccccc1C(=O)NCc1ccccc1C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C21H21N3O4/c1-14-8-4-5-9-15(14)13-22-20(25)16-10-6-7-11-17(16)28-21-23-18(26-2)12-19(24-21)27-3/h4-12H,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2014 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -5.78342	SlogP: 3.79092	Reactive groups: 0

Topological Properties
Globularity: 0.20281	Sterimol/B1: 3.3465	Sterimol/B2: 5.42131	Sterimol/B3: 5.88612
Sterimol/B4: 7.0617	Sterimol/L: 15.8208

Surface and Volume Properties
Accessible surface: 653.669	Positive charged surface: 440.014	Negative charged surface: 213.655	Volume: 364.125
Hydrophobic surface: 577.389	Hydrophilic surface: 76.28

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.