MMsINC Database Search


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MMsINC code: MMs01032333

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CN1C(=O)c2cccnc2N(Cc2ccc(cc2)C)C1=O

InChI:

InChI=1/C23H21N3O3/c1-16-5-7-17(8-6-16)14-25-21-20(4-3-13-24-21)22(27)26(23(25)28)15-18-9-11-19(29-2)12-10-18/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4958 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.83914	SlogP: 4.71402	Reactive groups: 0

Topological Properties
Globularity: 0.0733788	Sterimol/B1: 2.96953	Sterimol/B2: 3.30111	Sterimol/B3: 4.78606
Sterimol/B4: 8.74247	Sterimol/L: 18.8388

Surface and Volume Properties
Accessible surface: 652.929	Positive charged surface: 431.155	Negative charged surface: 221.775	Volume: 374.5
Hydrophobic surface: 577.096	Hydrophilic surface: 75.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.