MMsINC Database Search


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MMsINC code: MMs03203290

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

n1ccn(c1)-c1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8628 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -2.38266	SlogP: 2.43467	Reactive groups: 0

Topological Properties
Globularity: 0.171739	Sterimol/B1: 2.17788	Sterimol/B2: 2.38908	Sterimol/B3: 4.57921
Sterimol/B4: 6.54625	Sterimol/L: 11.2328

Surface and Volume Properties
Accessible surface: 370.56	Positive charged surface: 244.643	Negative charged surface: 125.918	Volume: 183.75
Hydrophobic surface: 319.563	Hydrophilic surface: 50.997

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.