MMsINC Database Search


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MMsINC code: MMs00323387

Type: Neutral
Formula: C₁₁H₁₄N+

SMILES:

[NH2+](C(C)c1ccccc1)CC#C

InChI:

InChI=1/C11H13N/c1-3-9-12-10(2)11-7-5-4-6-8-11/h1,4-8,10,12H,9H2,2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2171 kcal/mol

Physical Properties
Molecular Weight: 160.24 g/mol	logS: -2.34685	SlogP: 1.03971	Reactive groups: 0

Topological Properties
Globularity: 0.189979	Sterimol/B1: 2.16664	Sterimol/B2: 3.69396	Sterimol/B3: 3.8643
Sterimol/B4: 6.42214	Sterimol/L: 12.386

Surface and Volume Properties
Accessible surface: 403.909	Positive charged surface: 231.304	Negative charged surface: 172.605	Volume: 187.875
Hydrophobic surface: 342.985	Hydrophilic surface: 60.924

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

MMs00323388
ASINEX-ZINC04298703