MMsINC Database Search


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MMsINC code: MMs02845111

Type: Neutral
Formula: C₉H₁₃N

SMILES:

n1c(C)c(ccc1CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.708 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.11576	SlogP: 2.26081	Reactive groups: 0

Topological Properties
Globularity: 0.0687323	Sterimol/B1: 2.48491	Sterimol/B2: 3.52635	Sterimol/B3: 3.56834
Sterimol/B4: 4.83259	Sterimol/L: 10.7932

Surface and Volume Properties
Accessible surface: 350.374	Positive charged surface: 234.178	Negative charged surface: 116.196	Volume: 156.375
Hydrophobic surface: 323.591	Hydrophilic surface: 26.783

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.