MMsINC Database Search


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MMsINC code: MMs03021806

Type: Ionized
Formula: C₁₂H₂₀N+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2546 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -2.14409	SlogP: 1.58937	Reactive groups: 0

Topological Properties
Globularity: 0.26391	Sterimol/B1: 2.24475	Sterimol/B2: 2.37309	Sterimol/B3: 5.02971
Sterimol/B4: 6.41014	Sterimol/L: 11.0412

Surface and Volume Properties
Accessible surface: 422.303	Positive charged surface: 290.855	Negative charged surface: 131.448	Volume: 214.75
Hydrophobic surface: 358.799	Hydrophilic surface: 63.504

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:

MMs03021805
PUBCHEM-ZINC03610606