MMsINC Database Search


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MMsINC code: MMs02425800

Type: Neutral
Formula: C₁₇H₂₅N₂+

SMILES:

[N+]1(CCCCC1c1[nH]c2c(cccc2)c1CC)(C)C

InChI:

InChI=1/C17H25N2/c1-4-13-14-9-5-6-10-15(14)18-17(13)16-11-7-8-12-19(16,2)3/h5-6,9-10,16,18H,4,7-8,11-12H2,1-3H3/q+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0223 kcal/mol

Physical Properties
Molecular Weight: 257.401 g/mol	logS: -2.99861	SlogP: 4.12717	Reactive groups: 0

Topological Properties
Globularity: 0.181339	Sterimol/B1: 2.54821	Sterimol/B2: 3.84115	Sterimol/B3: 4.51402
Sterimol/B4: 7.78609	Sterimol/L: 13.8778

Surface and Volume Properties
Accessible surface: 481.194	Positive charged surface: 356.388	Negative charged surface: 121.035	Volume: 280.625
Hydrophobic surface: 422.042	Hydrophilic surface: 59.152

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

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Ions/Tautomers related molecules: no related molecules available.