MMsINC Database Search


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

MMsINC code: MMs03767032

Type: Neutral
Formula: C₉H₁₂N-

SMILES:

[NH-]C(Cc1ccccc1)C

InChI:

InChI=1/C9H12N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/q-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7334 kcal/mol

Physical Properties
Molecular Weight: 134.202 g/mol	logS: -1.46287	SlogP: 1.90047	Reactive groups: 0

Topological Properties
Globularity: 0.104103	Sterimol/B1: 3.00025	Sterimol/B2: 3.09229	Sterimol/B3: 3.47872
Sterimol/B4: 3.84038	Sterimol/L: 11.0941

Surface and Volume Properties
Accessible surface: 342.594	Positive charged surface: 215.227	Negative charged surface: 127.368	Volume: 154.375
Hydrophobic surface: 279.554	Hydrophilic surface: 63.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.