MMsINC Database Search


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MMsINC code: MMs00848692

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1c2c(cc(N)cc2)c(cc1N1CCCCC1)C

InChI:

InChI=1/C15H19N3/c1-11-9-15(18-7-3-2-4-8-18)17-14-6-5-12(16)10-13(11)14/h5-6,9-10H,2-4,7-8,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1649 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -3.16104	SlogP: 3.11572	Reactive groups: 0

Topological Properties
Globularity: 0.0353598	Sterimol/B1: 2.24461	Sterimol/B2: 2.86628	Sterimol/B3: 3.33353
Sterimol/B4: 7.39624	Sterimol/L: 14.7677

Surface and Volume Properties
Accessible surface: 477.636	Positive charged surface: 347.787	Negative charged surface: 124.539	Volume: 249.625
Hydrophobic surface: 389.773	Hydrophilic surface: 87.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.