MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00055018

Type: Neutral
Formula: C₉H₁₃N

SMILES:

Nc1cc(ccc1)C(C)C

InChI:

InChI=1/C9H13N/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5917 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -2.61012	SlogP: 2.3922	Reactive groups: 0

Topological Properties
Globularity: 0.152149	Sterimol/B1: 2.37417	Sterimol/B2: 3.31751	Sterimol/B3: 4.56968
Sterimol/B4: 4.87506	Sterimol/L: 10.3223

Surface and Volume Properties
Accessible surface: 346.95	Positive charged surface: 233.428	Negative charged surface: 113.522	Volume: 156.375
Hydrophobic surface: 244.938	Hydrophilic surface: 102.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.