MMsINC Database Search


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MMsINC code: MMs00042423

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O=C(N1CCc2cc(N)ccc12)C

InChI:

InChI=1/C10H12N2O/c1-7(13)12-5-4-8-6-9(11)2-3-10(8)12/h2-3,6H,4-5,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7249 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.39309	SlogP: 1.17777	Reactive groups: 0

Topological Properties
Globularity: 0.0265752	Sterimol/B1: 2.31547	Sterimol/B2: 2.48712	Sterimol/B3: 3.23575
Sterimol/B4: 4.88933	Sterimol/L: 11.8934

Surface and Volume Properties
Accessible surface: 371.01	Positive charged surface: 251.002	Negative charged surface: 120.008	Volume: 178.25
Hydrophobic surface: 273.92	Hydrophilic surface: 97.09

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

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Ions/Tautomers related molecules: no related molecules available.