MMsINC Database Search


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MMsINC code: MMs02859607

Type: Ionized
Formula: C₁₉H₂₉N₂+

SMILES:

[NH+](CCC1(CCCc2c1n(c1c2cccc1)CC)C)(C)C

InChI:

InChI=1/C19H28N2/c1-5-21-17-11-7-6-9-15(17)16-10-8-12-19(2,18(16)21)13-14-20(3)4/h6-7,9,11H,5,8,10,12-14H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0894 kcal/mol

Physical Properties
Molecular Weight: 285.455 g/mol	logS: -3.13641	SlogP: 3.05617	Reactive groups: 0

Topological Properties
Globularity: 0.110056	Sterimol/B1: 2.34619	Sterimol/B2: 2.99584	Sterimol/B3: 4.23113
Sterimol/B4: 8.76724	Sterimol/L: 15.2504

Surface and Volume Properties
Accessible surface: 542.39	Positive charged surface: 422.692	Negative charged surface: 113.981	Volume: 324.875
Hydrophobic surface: 455.461	Hydrophilic surface: 86.929

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

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Parent related molecule:

MMs02859606
PUBCHEM-ZINC02032842