MMsINC Database Search


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MMsINC code: MMs00820909

Type: Tautomer
Formula: C₁₉H₂₅N₃

SMILES:

n1ccccc1N1CCN(CC1)CCC(C)c1ccccc1

InChI:

InChI=1/C19H25N3/c1-17(18-7-3-2-4-8-18)10-12-21-13-15-22(16-14-21)19-9-5-6-11-20-19/h2-9,11,17H,10,12-16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.761 kcal/mol

Physical Properties
Molecular Weight: 295.43 g/mol	logS: -2.9585	SlogP: 3.3974	Reactive groups: 0

Topological Properties
Globularity: 0.0608639	Sterimol/B1: 2.23781	Sterimol/B2: 3.8164	Sterimol/B3: 3.85637
Sterimol/B4: 6.49219	Sterimol/L: 17.8424

Surface and Volume Properties
Accessible surface: 585.474	Positive charged surface: 424.271	Negative charged surface: 161.203	Volume: 317.875
Hydrophobic surface: 542.091	Hydrophilic surface: 43.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00820908
CHEMBRIDGE-ZINC04988828