MMsINC Database Search


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MMsINC code: MMs03479436

Type: Neutral
Formula: C₁₈H₁₉N₃

SMILES:

n1cc(n(C)c1NCc1cc(ccc1)C)-c1ccccc1

InChI:

InChI=1/C18H19N3/c1-14-7-6-8-15(11-14)12-19-18-20-13-17(21(18)2)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8651 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -4.91831	SlogP: 4.63322	Reactive groups: 0

Topological Properties
Globularity: 0.055469	Sterimol/B1: 2.12881	Sterimol/B2: 2.84209	Sterimol/B3: 5.36327
Sterimol/B4: 5.57689	Sterimol/L: 17.356

Surface and Volume Properties
Accessible surface: 551.064	Positive charged surface: 362.079	Negative charged surface: 188.985	Volume: 292.125
Hydrophobic surface: 509.647	Hydrophilic surface: 41.417

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.