MMsINC Database Search


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MMsINC code: MMs01014874

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1cc2c(N=C3N(CCCC3)C2=O)cc1

InChI:

InChI=1/C22H23N3O4/c1-28-18-9-6-14(11-19(18)29-2)12-21(26)23-15-7-8-17-16(13-15)22(27)25-10-4-3-5-20(25)24-17/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.97 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.65198	SlogP: 3.55467	Reactive groups: 0

Topological Properties
Globularity: 0.0709978	Sterimol/B1: 2.2174	Sterimol/B2: 3.66339	Sterimol/B3: 5.61594
Sterimol/B4: 9.23382	Sterimol/L: 18.0994

Surface and Volume Properties
Accessible surface: 677.341	Positive charged surface: 508.794	Negative charged surface: 168.547	Volume: 371.125
Hydrophobic surface: 572.109	Hydrophilic surface: 105.232

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.