MMsINC Database Search


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MMsINC code: MMs02243457

Type: Neutral
Formula: C₉H₁₃N

SMILES:

n1ccccc1CCCC

InChI:

InChI=1/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.724 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.67234	SlogP: 2.42417	Reactive groups: 0

Topological Properties
Globularity: 0.0651678	Sterimol/B1: 2.55776	Sterimol/B2: 3.46827	Sterimol/B3: 3.7364
Sterimol/B4: 4.19458	Sterimol/L: 12.3178

Surface and Volume Properties
Accessible surface: 356.046	Positive charged surface: 258.539	Negative charged surface: 97.5072	Volume: 157.75
Hydrophobic surface: 325.941	Hydrophilic surface: 30.105

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.