MMsINC Database Search


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MMsINC code: MMs01058942

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(NC1CCCCCC1)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.302 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -5.68762	SlogP: 4.11039	Reactive groups: 0

Topological Properties
Globularity: 0.0448134	Sterimol/B1: 2.06866	Sterimol/B2: 3.26054	Sterimol/B3: 4.29555
Sterimol/B4: 8.40006	Sterimol/L: 18.4937

Surface and Volume Properties
Accessible surface: 654.346	Positive charged surface: 465.185	Negative charged surface: 189.161	Volume: 367.375
Hydrophobic surface: 586.173	Hydrophilic surface: 68.173

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.