MMsINC Database Search


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MMsINC code: MMs01059014

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N1CCCCCC1)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C22H26N4O/c1-2-20-24-19-8-7-13-23-22(19)26(20)18-11-9-17(10-12-18)16-21(27)25-14-5-3-4-6-15-25/h7-13H,2-6,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.857 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.75296	SlogP: 3.92794	Reactive groups: 0

Topological Properties
Globularity: 0.0538714	Sterimol/B1: 2.56422	Sterimol/B2: 2.69963	Sterimol/B3: 4.72011
Sterimol/B4: 9.0173	Sterimol/L: 17.5016

Surface and Volume Properties
Accessible surface: 648.978	Positive charged surface: 474.149	Negative charged surface: 174.828	Volume: 368.25
Hydrophobic surface: 573	Hydrophilic surface: 75.978

Pharmacophoric Properties
Hydrogen bond donors: 0	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.