MMsINC Database Search


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MMsINC code: MMs02697245

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(n(CC)c1Nc1c(cccc1C)C)cccc2

InChI:

InChI=1/C17H19N3/c1-4-20-15-11-6-5-10-14(15)18-17(20)19-16-12(2)8-7-9-13(16)3/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)=58.3525 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.5688	SlogP: 4.68304	Reactive groups: 0

Topological Properties
Globularity: 0.223022	Sterimol/B1: 2.54972	Sterimol/B2: 3.30074	Sterimol/B3: 5.95949
Sterimol/B4: 7.66594	Sterimol/L: 13.9606

Surface and Volume Properties
Accessible surface: 511.467	Positive charged surface: 313.257	Negative charged surface: 198.21	Volume: 278
Hydrophobic surface: 468.184	Hydrophilic surface: 43.283

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.