MMsINC Database Search


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MMsINC code: MMs03392629

Type: Neutral
Formula: C₂₁H₂₉N₃

SMILES:

n1c2c(ccc1NN\C\1=C/CCCCCCCCCC/1)cccc2

InChI:

InChI=1/C21H29N3/c1-2-4-6-8-13-19(14-9-7-5-3-1)23-24-21-17-16-18-12-10-11-15-20(18)22-21/h10-13,15-17,23H,1-9,14H2,(H,22,24)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7655 kcal/mol

Physical Properties
Molecular Weight: 323.484 g/mol	logS: -5.88922	SlogP: 5.9498	Reactive groups: 0

Topological Properties
Globularity: 0.0397402	Sterimol/B1: 2.96056	Sterimol/B2: 3.6141	Sterimol/B3: 4.04518
Sterimol/B4: 5.52584	Sterimol/L: 17.9445

Surface and Volume Properties
Accessible surface: 606.362	Positive charged surface: 399.603	Negative charged surface: 201.224	Volume: 346
Hydrophobic surface: 548.557	Hydrophilic surface: 57.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.