MMsINC Database Search


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MMsINC code: MMs02668801

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1nccc(c1)C)C(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.11 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.55535	SlogP: 2.76472	Reactive groups: 0

Topological Properties
Globularity: 0.059097	Sterimol/B1: 2.40398	Sterimol/B2: 2.83518	Sterimol/B3: 3.73831
Sterimol/B4: 6.29504	Sterimol/L: 13.4712

Surface and Volume Properties
Accessible surface: 458.058	Positive charged surface: 325.493	Negative charged surface: 132.565	Volume: 220.875
Hydrophobic surface: 371.336	Hydrophilic surface: 86.722

Pharmacophoric Properties
Hydrogen bond donors: 1	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.