MMsINC Database Search


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MMsINC code: MMs02299042

Type: Neutral
Formula: C₁₅H₂₁N₂+

SMILES:

[NH+]1(CCCCC1)Cc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H20N2/c1-12-14(11-17-9-5-2-6-10-17)13-7-3-4-8-15(13)16-12/h3-4,7-8,16H,2,5-6,9-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6431 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -2.58938	SlogP: 2.31152	Reactive groups: 0

Topological Properties
Globularity: 0.13175	Sterimol/B1: 2.34713	Sterimol/B2: 3.52207	Sterimol/B3: 3.63539
Sterimol/B4: 7.7367	Sterimol/L: 13.3756

Surface and Volume Properties
Accessible surface: 470.12	Positive charged surface: 340.436	Negative charged surface: 126.85	Volume: 252.625
Hydrophobic surface: 427.573	Hydrophilic surface: 42.547

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

MMs02299043
NCID-ZINC01662192