MMsINC Database Search


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MMsINC code: MMs03030811

Type: Ionized
Formula: C₁₂H₁₆N+

SMILES:

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

InChI:

InChI=1/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1308 kcal/mol

Physical Properties
Molecular Weight: 174.267 g/mol	logS: -2.40832	SlogP: 0.814178	Reactive groups: 0

Topological Properties
Globularity: 0.204214	Sterimol/B1: 2.54447	Sterimol/B2: 3.56243	Sterimol/B3: 3.88931
Sterimol/B4: 8.06175	Sterimol/L: 10.8428

Surface and Volume Properties
Accessible surface: 426.638	Positive charged surface: 248.28	Negative charged surface: 178.357	Volume: 206
Hydrophobic surface: 374.598	Hydrophilic surface: 52.04

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:

MMs03030810
PUBCHEM-ZINC03639353