MMsINC Database Search


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MMsINC code: MMs01946425

Type: Neutral
Formula: C₂₃H₂₁N₅O₂

SMILES:

O(C)c1ccc(Nc2nc(nc(-n3ncc(C(=O)C)c3C)c2)-c2ccccc2)cc1

InChI:

InChI=1/C23H21N5O2/c1-15-20(16(2)29)14-24-28(15)22-13-21(25-18-9-11-19(30-3)12-10-18)26-23(27-22)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.09 kcal/mol

Physical Properties
Molecular Weight: 399.454 g/mol	logS: -6.04619	SlogP: 4.59252	Reactive groups: 0

Topological Properties
Globularity: 0.0212759	Sterimol/B1: 2.57063	Sterimol/B2: 3.88712	Sterimol/B3: 6.09683
Sterimol/B4: 6.51475	Sterimol/L: 19.7712

Surface and Volume Properties
Accessible surface: 674.413	Positive charged surface: 415.941	Negative charged surface: 253.038	Volume: 386
Hydrophobic surface: 560.118	Hydrophilic surface: 114.295

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.