MMsINC Database Search


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MMsINC code: MMs00542572

Type: Neutral
Formula: C₂₁H₂₉N₃

SMILES:

n1c2c(ccc1NN=C1CCCCCCCCCCC1)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/h10-12,15-17H,1-9,13-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.569 kcal/mol

Physical Properties
Molecular Weight: 323.484 g/mol	logS: -6.36037	SlogP: 6.3074	Reactive groups: 0

Topological Properties
Globularity: 0.140404	Sterimol/B1: 3.56297	Sterimol/B2: 4.10398	Sterimol/B3: 5.58617
Sterimol/B4: 5.90444	Sterimol/L: 15.7905

Surface and Volume Properties
Accessible surface: 600.811	Positive charged surface: 401.341	Negative charged surface: 193.934	Volume: 347.125
Hydrophobic surface: 566.321	Hydrophilic surface: 34.49

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.