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MMsINC code: MMs03542136

Type: Ionized
Formula: C₁₂H₁₆N+

SMILES:

[NH3+]C1C=C(CCC1)c1ccccc1

InChI:

InChI=1/C12H15N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8,13H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3133 kcal/mol

Physical Properties
Molecular Weight: 174.267 g/mol	logS: -2.28857	SlogP: 1.8644	Reactive groups: 0

Topological Properties
Globularity: 0.0877344	Sterimol/B1: 3.1213	Sterimol/B2: 3.22043	Sterimol/B3: 3.47005
Sterimol/B4: 4.46577	Sterimol/L: 12.1497

Surface and Volume Properties
Accessible surface: 400.331	Positive charged surface: 294.591	Negative charged surface: 105.74	Volume: 197.25
Hydrophobic surface: 326.874	Hydrophilic surface: 73.457

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

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Parent related molecule:

MMs03542135
PUBCHEM-ZINC06096039