MMsINC Database Search


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MMsINC code: MMs03212063

Type: Neutral
Formula: C₉H₁₃N

SMILES:

n1c(C)c(ccc1C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3384 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.42921	SlogP: 2.26081	Reactive groups: 0

Topological Properties
Globularity: 0.0904683	Sterimol/B1: 2.05795	Sterimol/B2: 3.35641	Sterimol/B3: 3.4581
Sterimol/B4: 4.94774	Sterimol/L: 10.9379

Surface and Volume Properties
Accessible surface: 346.128	Positive charged surface: 231.194	Negative charged surface: 114.934	Volume: 156.25
Hydrophobic surface: 315.126	Hydrophilic surface: 31.002

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.