MMsINC Database Search


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MMsINC code: MMs02163440

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O\N=C(\N)/c1ccc(cc1)CCCCC

InChI:

InChI=1/C12H18N2O/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14-15/h6-9,15H,2-5H2,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7768 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -3.98702	SlogP: 2.51377	Reactive groups: 0

Topological Properties
Globularity: 0.0466425	Sterimol/B1: 2.51027	Sterimol/B2: 3.51533	Sterimol/B3: 3.74041
Sterimol/B4: 3.87357	Sterimol/L: 16.1289

Surface and Volume Properties
Accessible surface: 465.192	Positive charged surface: 317.972	Negative charged surface: 147.221	Volume: 221.375
Hydrophobic surface: 309.925	Hydrophilic surface: 155.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.