MMsINC Database Search


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MMsINC code: MMs02343117

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(N(CCc1ncccc1)C)C

InChI:

InChI=1/C10H14N2O/c1-9(13)12(2)8-6-10-5-3-4-7-11-10/h3-5,7H,6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4101 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -0.38863	SlogP: 1.10237	Reactive groups: 0

Topological Properties
Globularity: 0.0527017	Sterimol/B1: 2.68703	Sterimol/B2: 2.70573	Sterimol/B3: 3.23335
Sterimol/B4: 4.58092	Sterimol/L: 13.0737

Surface and Volume Properties
Accessible surface: 405.362	Positive charged surface: 289.99	Negative charged surface: 115.372	Volume: 189.875
Hydrophobic surface: 364.7	Hydrophilic surface: 40.662

Pharmacophoric Properties
Hydrogen bond donors: 0	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.