MMsINC Database Search


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MMsINC code: MMs01176918

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)CC(C)(C)C

InChI:

InChI=1/C22H26N4O/c1-22(2,3)12-20(27)26(15-17-8-7-11-23-13-17)16-19-14-24-21(25-19)18-9-5-4-6-10-18/h4-11,13-14H,12,15-16H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8636 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -5.13237	SlogP: 4.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0673534	Sterimol/B1: 2.23041	Sterimol/B2: 3.30455	Sterimol/B3: 4.84805
Sterimol/B4: 8.3432	Sterimol/L: 18.0151

Surface and Volume Properties
Accessible surface: 628.426	Positive charged surface: 412.065	Negative charged surface: 216.361	Volume: 375.25
Hydrophobic surface: 497.48	Hydrophilic surface: 130.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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.