MMsINC Database Search


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MMsINC code: MMs02291108

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH+]1(CCN(CC1)c1cc(ccc1)C)C

InChI:

InChI=1/C12H18N2/c1-11-4-3-5-12(10-11)14-8-6-13(2)7-9-14/h3-5,10H,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9205 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.80855	SlogP: 0.32972	Reactive groups: 0

Topological Properties
Globularity: 0.0787835	Sterimol/B1: 2.33575	Sterimol/B2: 2.74129	Sterimol/B3: 4.11915
Sterimol/B4: 6.10547	Sterimol/L: 12.9915

Surface and Volume Properties
Accessible surface: 428.762	Positive charged surface: 344.362	Negative charged surface: 84.4	Volume: 218.625
Hydrophobic surface: 372.61	Hydrophilic surface: 56.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02291109
NCID-ZINC01651828