MMsINC Database Search


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MMsINC code: MMs02225304

Type: Neutral
Formula: C₁₅H₂₂N+

SMILES:

[N+]1(C2C(CCc3c2cccc3)CCC1)(C)C

InChI:

InChI=1/C15H22N/c1-16(2)11-5-7-13-10-9-12-6-3-4-8-14(12)15(13)16/h3-4,6,8,13,15H,5,7,9-11H2,1-2H3/q+1/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2965 kcal/mol

Physical Properties
Molecular Weight: 216.348 g/mol	logS: -2.45375	SlogP: 3.25577	Reactive groups: 0

Topological Properties
Globularity: 0.184281	Sterimol/B1: 1.969	Sterimol/B2: 3.55869	Sterimol/B3: 4.72634
Sterimol/B4: 5.94773	Sterimol/L: 12.0164

Surface and Volume Properties
Accessible surface: 414.386	Positive charged surface: 326.584	Negative charged surface: 87.8015	Volume: 237.625
Hydrophobic surface: 380.345	Hydrophilic surface: 34.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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: no related molecules available.