MMsINC Database Search


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MMsINC code: MMs01830824

Type: Neutral
Formula: C₂₄H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H19N5/c1-17-7-13-21(14-8-17)29-24-22(15-27-29)23(25-16-26-24)28-20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-16H,1H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.976 kcal/mol

Physical Properties
Molecular Weight: 377.451 g/mol	logS: -7.88471	SlogP: 5.53452	Reactive groups: 0

Topological Properties
Globularity: 0.0154688	Sterimol/B1: 2.91587	Sterimol/B2: 3.17012	Sterimol/B3: 3.17145
Sterimol/B4: 6.16726	Sterimol/L: 22.2951

Surface and Volume Properties
Accessible surface: 666.622	Positive charged surface: 389.802	Negative charged surface: 259.978	Volume: 371.25
Hydrophobic surface: 591.965	Hydrophilic surface: 74.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.