MMsINC Database Search


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MMsINC code: MMs02289081

Type: Neutral
Formula: C₁₀H₁₆N+

SMILES:

[NH2+](C(C)c1ccc(cc1)C)C

InChI:

InChI=1/C10H15N/c1-8-4-6-10(7-5-8)9(2)11-3/h4-7,9,11H,1-3H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.161 kcal/mol

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.90212	SlogP: 1.34472	Reactive groups: 0

Topological Properties
Globularity: 0.115795	Sterimol/B1: 3.01957	Sterimol/B2: 3.4577	Sterimol/B3: 3.58686
Sterimol/B4: 3.87106	Sterimol/L: 11.9439

Surface and Volume Properties
Accessible surface: 381.933	Positive charged surface: 282.413	Negative charged surface: 99.5204	Volume: 180.125
Hydrophobic surface: 314.539	Hydrophilic surface: 67.394

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

MMs02289082
NCID-ZINC01649050