MMsINC Database Search


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

MMsINC code: MMs02331021

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

n1cc2c(cc1)c(C)c(N)cc2C

InChI:

InChI=1/C11H12N2/c1-7-5-11(12)8(2)9-3-4-13-6-10(7)9/h3-6H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8206 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -2.35989	SlogP: 2.43384	Reactive groups: 0

Topological Properties
Globularity: 0.0272014	Sterimol/B1: 2.51222	Sterimol/B2: 2.5146	Sterimol/B3: 2.90543
Sterimol/B4: 7.22284	Sterimol/L: 9.7117

Surface and Volume Properties
Accessible surface: 361.146	Positive charged surface: 245.591	Negative charged surface: 104.935	Volume: 179.25
Hydrophobic surface: 295.754	Hydrophilic surface: 65.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.