MMsINC Database Search


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MMsINC code: MMs01834356

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O1CCOC1CN(C)c1nc(nc2c1cc(OC)c(OC)c2)-c1ccccc1

InChI:

InChI=1/C21H23N3O4/c1-24(13-19-27-9-10-28-19)21-15-11-17(25-2)18(26-3)12-16(15)22-20(23-21)14-7-5-4-6-8-14/h4-8,11-12,19H,9-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.4 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -5.47436	SlogP: 3.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0505043	Sterimol/B1: 2.32012	Sterimol/B2: 3.93006	Sterimol/B3: 4.92459
Sterimol/B4: 10.2046	Sterimol/L: 15.6156

Surface and Volume Properties
Accessible surface: 637.263	Positive charged surface: 489.163	Negative charged surface: 138.715	Volume: 363.375
Hydrophobic surface: 576.231	Hydrophilic surface: 61.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.