MMsINC Database Search


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MMsINC code: MMs02736238

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(Nc1c(cccc1C)C)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C22H26N4O/c1-15-10-9-11-16(2)20(15)24-21(27)23-19-14-18(22(3,4)5)25-26(19)17-12-7-6-8-13-17/h6-14H,1-5H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.576 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.95686	SlogP: 5.43064	Reactive groups: 0

Topological Properties
Globularity: 0.105773	Sterimol/B1: 2.39076	Sterimol/B2: 4.71253	Sterimol/B3: 6.11347
Sterimol/B4: 8.88194	Sterimol/L: 15.201

Surface and Volume Properties
Accessible surface: 655.483	Positive charged surface: 391.815	Negative charged surface: 263.668	Volume: 372.625
Hydrophobic surface: 569.423	Hydrophilic surface: 86.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.