MMsINC Database Search


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MMsINC code: MMs00821116

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1\C=C\CN1CCCCC1

InChI:

InChI=1/C14H18N2O2/c17-16(18)14-9-3-2-7-13(14)8-6-12-15-10-4-1-5-11-15/h2-3,6-9H,1,4-5,10-12H2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5417 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.30653	SlogP: 3.0939	Reactive groups: 0

Topological Properties
Globularity: 0.0833106	Sterimol/B1: 2.51247	Sterimol/B2: 2.93204	Sterimol/B3: 4.24104
Sterimol/B4: 6.66151	Sterimol/L: 14.3664

Surface and Volume Properties
Accessible surface: 487.165	Positive charged surface: 305.109	Negative charged surface: 182.057	Volume: 246.25
Hydrophobic surface: 397.784	Hydrophilic surface: 89.381

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

MMs00821117
CHEMBRIDGE-ZINC04988997