MMsINC Database Search


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MMsINC code: MMs03091019

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

n1cc(c2c(c1)C(CC2)C)C

InChI:

InChI=1/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4344 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.85	SlogP: 2.43969	Reactive groups: 0

Topological Properties
Globularity: 0.086783	Sterimol/B1: 2.77789	Sterimol/B2: 3.12031	Sterimol/B3: 3.14632
Sterimol/B4: 4.98074	Sterimol/L: 10.5536

Surface and Volume Properties
Accessible surface: 344.087	Positive charged surface: 262.289	Negative charged surface: 81.7975	Volume: 163.5
Hydrophobic surface: 309.834	Hydrophilic surface: 34.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.