MMsINC Database Search


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MMsINC code: MMs02261985

Type: Neutral
Formula: C₂₆H₂₃N₅

SMILES:

n1c(nc2n(Nc3ccccc3)c(nc2c1CC)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H23N5/c1-2-22-24-26(29-25(27-22)20-14-8-4-9-15-20)31(30-21-16-10-5-11-17-21)23(28-24)18-19-12-6-3-7-13-19/h3-17,30H,2,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.929 kcal/mol

Physical Properties
Molecular Weight: 405.505 g/mol	logS: -7.72267	SlogP: 5.52164	Reactive groups: 0

Topological Properties
Globularity: 0.177262	Sterimol/B1: 2.41468	Sterimol/B2: 3.72358	Sterimol/B3: 5.67464
Sterimol/B4: 12.1196	Sterimol/L: 16.2272

Surface and Volume Properties
Accessible surface: 711.936	Positive charged surface: 423.154	Negative charged surface: 283.379	Volume: 411
Hydrophobic surface: 652.258	Hydrophilic surface: 59.678

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.