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MMsINC code: MMs03213246

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

N1CC(N(C(C1)C)c1ccccc1)C

InChI:

InChI=1/C12H18N2/c1-10-8-13-9-11(2)14(10)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.67 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.88249	SlogP: 1.8732	Reactive groups: 0

Topological Properties
Globularity: 0.210783	Sterimol/B1: 2.3748	Sterimol/B2: 3.37789	Sterimol/B3: 4.13974
Sterimol/B4: 7.27918	Sterimol/L: 11.7066

Surface and Volume Properties
Accessible surface: 400.53	Positive charged surface: 296.701	Negative charged surface: 103.83	Volume: 209.625
Hydrophobic surface: 331.464	Hydrophilic surface: 69.066

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

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

MMs03213247
PUBCHEM-ZINC05141608