MMsINC Database Search


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MMsINC code: MMs02826759

Type: Ionized
Formula: C₁₅H₂₁N₂+

SMILES:

[NH+]1(CCCCC1Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H20N2/c1-17-9-5-4-6-13(17)10-12-11-16-15-8-3-2-7-14(12)15/h2-3,7-8,11,13,16H,4-6,9-10H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3006 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -2.33746	SlogP: 1.77757	Reactive groups: 0

Topological Properties
Globularity: 0.168486	Sterimol/B1: 2.244	Sterimol/B2: 2.51574	Sterimol/B3: 5.01981
Sterimol/B4: 5.97929	Sterimol/L: 12.9351

Surface and Volume Properties
Accessible surface: 468.302	Positive charged surface: 351.563	Negative charged surface: 113.367	Volume: 254.125
Hydrophobic surface: 388.939	Hydrophilic surface: 79.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02826758
PUBCHEM-ZINC01852924