MMsINC Database Search


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MMsINC code: MMs01787491

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(CC)c1ccccc1NC1=NC(=O)N2C(=C1)c1cc(OC)c(OC)cc1CC2

InChI:

InChI=1/C22H23N3O4/c1-4-29-18-8-6-5-7-16(18)23-21-13-17-15-12-20(28-3)19(27-2)11-14(15)9-10-25(17)22(26)24-21/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.473 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.95461	SlogP: 3.94567	Reactive groups: 0

Topological Properties
Globularity: 0.0209346	Sterimol/B1: 2.97597	Sterimol/B2: 3.09677	Sterimol/B3: 3.34082
Sterimol/B4: 8.90672	Sterimol/L: 18.223

Surface and Volume Properties
Accessible surface: 676.717	Positive charged surface: 495.97	Negative charged surface: 180.747	Volume: 372
Hydrophobic surface: 563.241	Hydrophilic surface: 113.476

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.