MMsINC Database Search


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MMsINC code: MMs02697233

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(n(CC)c1Nc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C17H19N3/c1-4-20-16-8-6-5-7-15(16)19-17(20)18-14-10-9-12(2)13(3)11-14/h5-11H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1033 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -5.1957	SlogP: 4.68304	Reactive groups: 0

Topological Properties
Globularity: 0.0576842	Sterimol/B1: 2.30642	Sterimol/B2: 2.48388	Sterimol/B3: 4.27806
Sterimol/B4: 8.0996	Sterimol/L: 14.7204

Surface and Volume Properties
Accessible surface: 519.473	Positive charged surface: 326.27	Negative charged surface: 193.203	Volume: 279.125
Hydrophobic surface: 467.893	Hydrophilic surface: 51.58

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.