MMsINC Database Search


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MMsINC code: MMs02847616

Type: Neutral
Formula: C₉H₁₃N

SMILES:

n1c(cc(cc1C)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.135 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.74266	SlogP: 2.26081	Reactive groups: 0

Topological Properties
Globularity: 0.102788	Sterimol/B1: 2.05447	Sterimol/B2: 3.38602	Sterimol/B3: 4.69687
Sterimol/B4: 4.69851	Sterimol/L: 9.95582

Surface and Volume Properties
Accessible surface: 359.63	Positive charged surface: 244.644	Negative charged surface: 114.985	Volume: 156.625
Hydrophobic surface: 327.915	Hydrophilic surface: 31.715

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.