MMsINC Database Search


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MMsINC code: MMs03021804

Type: Ionized
Formula: C₁₂H₂₀N+

SMILES:

[NH2+](C(Cc1ccccc1)C)CCC

InChI:

InChI=1/C12H19N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9737 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -2.01865	SlogP: 1.59097	Reactive groups: 0

Topological Properties
Globularity: 0.168865	Sterimol/B1: 2.40439	Sterimol/B2: 3.53823	Sterimol/B3: 3.9975
Sterimol/B4: 7.07141	Sterimol/L: 11.9547

Surface and Volume Properties
Accessible surface: 440.738	Positive charged surface: 311.297	Negative charged surface: 129.441	Volume: 215.125
Hydrophobic surface: 386.901	Hydrophilic surface: 53.837

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:

MMs03021803
PUBCHEM-ZINC03610605