MMsINC Database Search


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MMsINC code: MMs02697101

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(n(CCC)c1Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H19N3/c1-3-12-20-16-7-5-4-6-15(16)19-17(20)18-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0016 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.92355	SlogP: 4.76472	Reactive groups: 0

Topological Properties
Globularity: 0.0484734	Sterimol/B1: 2.15552	Sterimol/B2: 2.46824	Sterimol/B3: 3.6749
Sterimol/B4: 9.70658	Sterimol/L: 14.5994

Surface and Volume Properties
Accessible surface: 533.684	Positive charged surface: 335.594	Negative charged surface: 198.09	Volume: 280
Hydrophobic surface: 483.907	Hydrophilic surface: 49.777

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.