MMsINC Database Search


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MMsINC code: MMs03211213

Type: Neutral
Formula: C₉H₁₃N

SMILES:

n1ccc(cc1CCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0578 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.63104	SlogP: 2.34249	Reactive groups: 0

Topological Properties
Globularity: 0.0548797	Sterimol/B1: 2.71818	Sterimol/B2: 3.23577	Sterimol/B3: 3.29129
Sterimol/B4: 4.85983	Sterimol/L: 11.6396

Surface and Volume Properties
Accessible surface: 352.714	Positive charged surface: 257.993	Negative charged surface: 94.7214	Volume: 157.625
Hydrophobic surface: 323.972	Hydrophilic surface: 28.742

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.