MMsINC Database Search


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MMsINC code: MMs00529150

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

[NH+](CCCc1ccccc1)(C)C

InChI:

InChI=1/C11H17N/c1-12(2)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6112 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.49518	SlogP: 0.76367	Reactive groups: 0

Topological Properties
Globularity: 0.0811325	Sterimol/B1: 2.22443	Sterimol/B2: 2.2853	Sterimol/B3: 4.18037
Sterimol/B4: 5.10546	Sterimol/L: 13.4686

Surface and Volume Properties
Accessible surface: 420.262	Positive charged surface: 325.465	Negative charged surface: 94.7975	Volume: 197.875
Hydrophobic surface: 361.696	Hydrophilic surface: 58.566

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

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

MMs00529151
CHEMBLOCK-ZINC02003734