MMsINC Database Search


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MMsINC code: MMs00452814

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

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

InChI:

InChI=1/C11H15N/c1-3-9-12-10(2)11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.311 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.92443	SlogP: 1.5925	Reactive groups: 0

Topological Properties
Globularity: 0.168556	Sterimol/B1: 2.10705	Sterimol/B2: 3.18786	Sterimol/B3: 4.33693
Sterimol/B4: 5.8016	Sterimol/L: 12.7775

Surface and Volume Properties
Accessible surface: 409.2	Positive charged surface: 261.166	Negative charged surface: 148.034	Volume: 193
Hydrophobic surface: 318.514	Hydrophilic surface: 90.686

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

MMs00452815
AURORAFEINCHEMIE-ZINC02386538