MMsINC Database Search


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MMsINC code: MMs02326954

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(NNC1CCCC1)Cc1ccccc1

InChI:

InChI=1/C13H18N2O/c16-13(10-11-6-2-1-3-7-11)15-14-12-8-4-5-9-12/h1-3,6-7,12,14H,4-5,8-10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.657 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.24569	SlogP: 1.79247	Reactive groups: 0

Topological Properties
Globularity: 0.0567459	Sterimol/B1: 2.61295	Sterimol/B2: 3.53298	Sterimol/B3: 3.71721
Sterimol/B4: 4.28935	Sterimol/L: 15.4876

Surface and Volume Properties
Accessible surface: 477.08	Positive charged surface: 326.3	Negative charged surface: 150.78	Volume: 229.75
Hydrophobic surface: 417.515	Hydrophilic surface: 59.565

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.