MMsINC Database Search


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MMsINC code: MMs00824094

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(CC)c1ccc(N=Nc2cc(\C=N\c3ccc(cc3)C(=O)C)c(O)cc2)cc1

InChI:

InChI=1/C23H21N3O3/c1-3-29-22-11-8-20(9-12-22)25-26-21-10-13-23(28)18(14-21)15-24-19-6-4-17(5-7-19)16(2)27/h4-15,28H,3H2,1-2H3/b24-15+,26-25-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.671 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.53033	SlogP: 6.1595	Reactive groups: 0

Topological Properties
Globularity: 0.0250561	Sterimol/B1: 2.15152	Sterimol/B2: 2.80941	Sterimol/B3: 4.33161
Sterimol/B4: 7.94965	Sterimol/L: 22.2152

Surface and Volume Properties
Accessible surface: 685.627	Positive charged surface: 405.576	Negative charged surface: 280.051	Volume: 373.375
Hydrophobic surface: 561.89	Hydrophilic surface: 123.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.