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MMsINC code: MMs02313312

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[NH3+]C(Cc1ccccc1)CC=C

InChI:

InChI=1/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9332 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.77848	SlogP: 1.41567	Reactive groups: 0

Topological Properties
Globularity: 0.109424	Sterimol/B1: 2.35953	Sterimol/B2: 3.29325	Sterimol/B3: 3.94664
Sterimol/B4: 4.05422	Sterimol/L: 13.2064

Surface and Volume Properties
Accessible surface: 397.371	Positive charged surface: 266.268	Negative charged surface: 131.103	Volume: 191.125
Hydrophobic surface: 311.312	Hydrophilic surface: 86.059

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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Ions/Tautomers related molecules

MMs02313313
NCID-ZINC01678582