MMsINC Database Search


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MMsINC code: MMs01348811

Type: Neutral
Formula: C₂₃H₂₁N₅O₂

SMILES:

O=[N+]([O-])CC(Nc1ccc(cc1)C)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C23H21N5O2/c1-17-9-11-19(12-10-17)25-22(16-28(29)30)21-15-27(20-7-3-2-4-8-20)26-23(21)18-6-5-13-24-14-18/h2-15,22,25H,16H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.868 kcal/mol

Physical Properties
Molecular Weight: 399.454 g/mol	logS: -5.47482	SlogP: 4.76812	Reactive groups: 1

Topological Properties
Globularity: 0.0841748	Sterimol/B1: 2.21178	Sterimol/B2: 4.06427	Sterimol/B3: 6.53639
Sterimol/B4: 9.76018	Sterimol/L: 17.4748

Surface and Volume Properties
Accessible surface: 669.015	Positive charged surface: 367.004	Negative charged surface: 302.01	Volume: 383.25
Hydrophobic surface: 561.879	Hydrophilic surface: 107.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.