MMsINC Database Search


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MMsINC code: MMs00818159

Type: Neutral
Formula: C₁₅H₂₅N₂+

SMILES:

[NH+]1(CCCCC1C)Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C15H24N2/c1-13-6-4-5-11-17(13)12-14-7-9-15(10-8-14)16(2)3/h7-10,13H,4-6,11-12H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0383 kcal/mol

Physical Properties
Molecular Weight: 233.379 g/mol	logS: -2.24071	SlogP: 1.9763	Reactive groups: 0

Topological Properties
Globularity: 0.104968	Sterimol/B1: 1.99109	Sterimol/B2: 3.60685	Sterimol/B3: 4.15008
Sterimol/B4: 6.63281	Sterimol/L: 14.7962

Surface and Volume Properties
Accessible surface: 501.928	Positive charged surface: 415.762	Negative charged surface: 86.1659	Volume: 271.25
Hydrophobic surface: 472.399	Hydrophilic surface: 29.529

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00818160
CHEMBRIDGE-ZINC04980837