MMsINC Database Search


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MMsINC code: MMs03775510

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

Oc1nc(nc2c1cccc2)CN(CC(=O)Nc1c(cccc1C)C(C)C)C

InChI:

InChI=1/C22H26N4O2/c1-14(2)16-10-7-8-15(3)21(16)25-20(27)13-26(4)12-19-23-18-11-6-5-9-17(18)22(28)24-19/h5-11,14H,12-13H2,1-4H3,(H,25,27)(H,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.869 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -5.13481	SlogP: 4.10412	Reactive groups: 0

Topological Properties
Globularity: 0.0757029	Sterimol/B1: 2.36324	Sterimol/B2: 3.65682	Sterimol/B3: 4.33389
Sterimol/B4: 8.34447	Sterimol/L: 17.7189

Surface and Volume Properties
Accessible surface: 672.607	Positive charged surface: 434.735	Negative charged surface: 232.282	Volume: 380.375
Hydrophobic surface: 510.093	Hydrophilic surface: 162.514

Pharmacophoric Properties
Hydrogen bond donors: 2	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.