MMsINC Database Search


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MMsINC code: MMs02404959

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[NH+]1(Cc2c(CC1C)cccc2)C

InChI:

InChI=1/C11H15N/c1-9-7-10-5-3-4-6-11(10)8-12(9)2/h3-6,9H,7-8H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8094 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.74302	SlogP: 0.91227	Reactive groups: 0

Topological Properties
Globularity: 0.0636115	Sterimol/B1: 2.50739	Sterimol/B2: 2.69463	Sterimol/B3: 2.88395
Sterimol/B4: 5.42045	Sterimol/L: 11.0153

Surface and Volume Properties
Accessible surface: 373.196	Positive charged surface: 274.399	Negative charged surface: 98.797	Volume: 185.875
Hydrophobic surface: 322.92	Hydrophilic surface: 50.276

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:

Ions/Tautomers related molecules

MMs02404960
NCID-ZINC04777741