MMsINC Database Search


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MMsINC code: MMs02370144

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1c2nc(NCCCCCCC2)c2c1cccc2

InChI:

InChI=1/C15H19N3/c1-2-4-10-14-17-13-9-6-5-8-12(13)15(18-14)16-11-7-3-1/h5-6,8-9H,1-4,7,10-11H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8919 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -3.89358	SlogP: 3.54827	Reactive groups: 0

Topological Properties
Globularity: 0.0889676	Sterimol/B1: 3.06324	Sterimol/B2: 3.57119	Sterimol/B3: 4.25109
Sterimol/B4: 5.73511	Sterimol/L: 12.5534

Surface and Volume Properties
Accessible surface: 447.594	Positive charged surface: 314.012	Negative charged surface: 128.046	Volume: 249.125
Hydrophobic surface: 395.653	Hydrophilic surface: 51.941

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.