MMsINC Database Search


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MMsINC code: MMs01169570

Type: Neutral
Formula: C₂₃H₂₂N₆O

SMILES:

O=C(Nc1cc(ccc1)C#N)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H22N6O/c1-28(2)22-19-15-29(23(30)25-18-10-6-7-16(13-18)14-24)12-11-20(19)26-21(27-22)17-8-4-3-5-9-17/h3-10,13H,11-12,15H2,1-2H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.345 kcal/mol

Physical Properties
Molecular Weight: 398.47 g/mol	logS: -5.60501	SlogP: 3.93785	Reactive groups: 0

Topological Properties
Globularity: 0.0998898	Sterimol/B1: 2.3571	Sterimol/B2: 2.66781	Sterimol/B3: 7.21413
Sterimol/B4: 7.77497	Sterimol/L: 19.1095

Surface and Volume Properties
Accessible surface: 692.019	Positive charged surface: 453.675	Negative charged surface: 232.816	Volume: 388.5
Hydrophobic surface: 559.866	Hydrophilic surface: 132.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.