MMsINC Database Search


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MMsINC code: MMs02855622

Type: Ionized
Formula: C₁₁H₁₈N+

SMILES:

[NH+](CC(C)c1ccccc1)(C)C

InChI:

InChI=1/C11H17N/c1-10(9-12(2)3)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2208 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.49518	SlogP: 0.9346	Reactive groups: 0

Topological Properties
Globularity: 0.173669	Sterimol/B1: 2.24643	Sterimol/B2: 2.95839	Sterimol/B3: 4.38981
Sterimol/B4: 5.5946	Sterimol/L: 12.4148

Surface and Volume Properties
Accessible surface: 401.58	Positive charged surface: 306.803	Negative charged surface: 94.7766	Volume: 197.375
Hydrophobic surface: 334.669	Hydrophilic surface: 66.911

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:

Parent related molecule:

MMs02855621
PUBCHEM-ZINC02020139