MMsINC Database Search


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MMsINC code: MMs01742671

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

n1c2c(cc(N(C)C)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5759 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -1.90083	SlogP: 2.3008	Reactive groups: 0

Topological Properties
Globularity: 0.0165726	Sterimol/B1: 2.51327	Sterimol/B2: 2.51415	Sterimol/B3: 3.68302
Sterimol/B4: 4.67805	Sterimol/L: 12.1833

Surface and Volume Properties
Accessible surface: 377.124	Positive charged surface: 280.254	Negative charged surface: 91.5602	Volume: 185
Hydrophobic surface: 355.431	Hydrophilic surface: 21.693

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.