MMsINC Database Search


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MMsINC code: MMs02890920

Type: Neutral
Formula: C₉H₁₃N

SMILES:

n1c(cccc1CC)CC

InChI:

InChI=1/C9H13N/c1-3-8-6-5-7-9(4-2)10-8/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2979 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.15706	SlogP: 2.20634	Reactive groups: 0

Topological Properties
Globularity: 0.112705	Sterimol/B1: 2.17155	Sterimol/B2: 2.41101	Sterimol/B3: 3.59599
Sterimol/B4: 6.40982	Sterimol/L: 10.0891

Surface and Volume Properties
Accessible surface: 354.25	Positive charged surface: 241.256	Negative charged surface: 112.995	Volume: 157.125
Hydrophobic surface: 309.537	Hydrophilic surface: 44.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.