MMsINC Database Search


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MMsINC code: MMs02324343

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[NH+](C)(C)C1CC1c1ccccc1

InChI:

InChI=1/C11H15N/c1-12(2)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0021 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.51858	SlogP: 0.687	Reactive groups: 0

Topological Properties
Globularity: 0.234592	Sterimol/B1: 2.35111	Sterimol/B2: 3.92764	Sterimol/B3: 4.15087
Sterimol/B4: 5.11023	Sterimol/L: 11.098

Surface and Volume Properties
Accessible surface: 384.318	Positive charged surface: 292.021	Negative charged surface: 92.2974	Volume: 191.5
Hydrophobic surface: 325.239	Hydrophilic surface: 59.079

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

MMs02324344
NCID-ZINC01692743