MMsINC Database Search


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MMsINC code: MMs02618301

Type: Neutral
Formula: C₂₃H₁₉N₅

SMILES:

n1c2c(n(C)c1\C=N\c1nc3c(n1Cc1ccccc1)cccc3)cccc2

InChI:

InChI=1/C23H19N5/c1-27-20-13-7-5-11-18(20)25-22(27)15-24-23-26-19-12-6-8-14-21(19)28(23)16-17-9-3-2-4-10-17/h2-15H,16H2,1H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7675 kcal/mol

Physical Properties
Molecular Weight: 365.44 g/mol	logS: -6.1385	SlogP: 5.3475	Reactive groups: 0

Topological Properties
Globularity: 0.0526554	Sterimol/B1: 2.8172	Sterimol/B2: 3.06774	Sterimol/B3: 4.59453
Sterimol/B4: 8.89067	Sterimol/L: 17.5283

Surface and Volume Properties
Accessible surface: 652.238	Positive charged surface: 394.336	Negative charged surface: 257.902	Volume: 362.5
Hydrophobic surface: 581.457	Hydrophilic surface: 70.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.