MMsINC Database Search


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MMsINC code: MMs03264434

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

n1(cccc1CCCC)C#C

InChI:

InChI=1/C10H13N/c1-3-5-7-10-8-6-9-11(10)4-2/h2,6,8-9H,3,5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.9459 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -2.24232	SlogP: 2.26948	Reactive groups: 0

Topological Properties
Globularity: 0.0984851	Sterimol/B1: 2.25971	Sterimol/B2: 3.91532	Sterimol/B3: 4.00029
Sterimol/B4: 5.6186	Sterimol/L: 11.7043

Surface and Volume Properties
Accessible surface: 383.612	Positive charged surface: 221.57	Negative charged surface: 162.041	Volume: 174.375
Hydrophobic surface: 335.119	Hydrophilic surface: 48.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.