MMsINC Database Search


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MMsINC code: MMs00523918

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)C1n2c3c(nc2NC(C)=C1C(OC(C)C)=O)cccc3

InChI:

InChI=1/C22H23N3O3/c1-13(2)28-21(26)19-14(3)23-22-24-17-7-5-6-8-18(17)25(22)20(19)15-9-11-16(27-4)12-10-15/h5-13,20H,1-4H3,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8899 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.71482	SlogP: 4.3809	Reactive groups: 0

Topological Properties
Globularity: 0.216776	Sterimol/B1: 2.32773	Sterimol/B2: 2.33828	Sterimol/B3: 5.63165
Sterimol/B4: 10.7965	Sterimol/L: 16.0243

Surface and Volume Properties
Accessible surface: 622.48	Positive charged surface: 405.537	Negative charged surface: 216.942	Volume: 366.75
Hydrophobic surface: 490.294	Hydrophilic surface: 132.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.