MMsINC Database Search


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MMsINC code: MMs01189953

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(NCc1ncccc1)c1c(n(nc1CC(C)C)-c1ccc(cc1)C)C

InChI:

InChI=1/C22H26N4O/c1-15(2)13-20-21(22(27)24-14-18-7-5-6-12-23-18)17(4)26(25-20)19-10-8-16(3)9-11-19/h5-12,15H,13-14H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1105 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.68051	SlogP: 4.27901	Reactive groups: 0

Topological Properties
Globularity: 0.0937237	Sterimol/B1: 3.34161	Sterimol/B2: 3.82446	Sterimol/B3: 4.61191
Sterimol/B4: 9.41174	Sterimol/L: 17.7651

Surface and Volume Properties
Accessible surface: 686.958	Positive charged surface: 439.434	Negative charged surface: 247.524	Volume: 375.75
Hydrophobic surface: 587.062	Hydrophilic surface: 99.896

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.