MMsINC Database Search


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MMsINC code: MMs02554840

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1cnc2c(cccc2)c1NC1CCCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.517 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -4.2285	SlogP: 3.7645	Reactive groups: 0

Topological Properties
Globularity: 0.0681622	Sterimol/B1: 2.48098	Sterimol/B2: 3.11094	Sterimol/B3: 3.7606
Sterimol/B4: 6.53967	Sterimol/L: 14.5443

Surface and Volume Properties
Accessible surface: 469.158	Positive charged surface: 328.674	Negative charged surface: 134.948	Volume: 249.5
Hydrophobic surface: 401.526	Hydrophilic surface: 67.632

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.