MMsINC Database Search


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MMsINC code: MMs01594158

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O1CCN(CC1)c1ccc(cc1)/C(=N\NC(=O)c1cc(OC)c(OC)cc1)/C

InChI:

InChI=1/C21H25N3O4/c1-15(16-4-7-18(8-5-16)24-10-12-28-13-11-24)22-23-21(25)17-6-9-19(26-2)20(14-17)27-3/h4-9,14H,10-13H2,1-3H3,(H,23,25)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.842 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.16396	SlogP: 2.6944	Reactive groups: 0

Topological Properties
Globularity: 0.00944996	Sterimol/B1: 2.0513	Sterimol/B2: 2.90683	Sterimol/B3: 3.14559
Sterimol/B4: 7.91097	Sterimol/L: 21.4384

Surface and Volume Properties
Accessible surface: 684.944	Positive charged surface: 505.697	Negative charged surface: 179.247	Volume: 372
Hydrophobic surface: 585.177	Hydrophilic surface: 99.767

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.