MMsINC Database Search


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MMsINC code: MMs03092303

Type: Neutral
Formula: C₁₉H₂₇N₃

SMILES:

n1c2nc(NCCCCCCCCCCC2)c2c1cccc2

InChI:

InChI=1/C19H27N3/c1-2-4-6-8-14-18-21-17-13-10-9-12-16(17)19(22-18)20-15-11-7-5-3-1/h9-10,12-13H,1-8,11,14-15H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8682 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -5.95446	SlogP: 5.10867	Reactive groups: 0

Topological Properties
Globularity: 0.135458	Sterimol/B1: 2.64127	Sterimol/B2: 4.4302	Sterimol/B3: 5.02138
Sterimol/B4: 6.23277	Sterimol/L: 14.1792

Surface and Volume Properties
Accessible surface: 539.07	Positive charged surface: 396.18	Negative charged surface: 137.355	Volume: 318.375
Hydrophobic surface: 486.554	Hydrophilic surface: 52.516

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.