MMsINC Database Search


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MMsINC code: MMs02293039

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=[N+]([O-])C1C(CC=CC1N(C)C)c1ccccc1

InChI:

InChI=1/C14H18N2O2/c1-15(2)13-10-6-9-12(14(13)16(17)18)11-7-4-3-5-8-11/h3-8,10,12-14H,9H2,1-2H3/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9231 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.48965	SlogP: 2.3056	Reactive groups: 1

Topological Properties
Globularity: 0.175398	Sterimol/B1: 2.44918	Sterimol/B2: 3.91233	Sterimol/B3: 5.24139
Sterimol/B4: 5.28381	Sterimol/L: 13.3211

Surface and Volume Properties
Accessible surface: 449.169	Positive charged surface: 294.166	Negative charged surface: 155.003	Volume: 246.375
Hydrophobic surface: 367.166	Hydrophilic surface: 82.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02293040
NCID-ZINC01654225