MMsINC Database Search


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MMsINC code: MMs02302907

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1CCN(CC)CC

InChI:

InChI=1/C12H18N2O2/c1-3-13(4-2)10-9-11-7-5-6-8-12(11)14(15)16/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5997 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -2.76245	SlogP: 2.47907	Reactive groups: 0

Topological Properties
Globularity: 0.0866554	Sterimol/B1: 2.47272	Sterimol/B2: 2.88155	Sterimol/B3: 3.68324
Sterimol/B4: 6.31768	Sterimol/L: 12.9975

Surface and Volume Properties
Accessible surface: 445.764	Positive charged surface: 274.188	Negative charged surface: 171.576	Volume: 226
Hydrophobic surface: 349.234	Hydrophilic surface: 96.53

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02302908
NCID-ZINC01666785