MMsINC Database Search


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MMsINC code: MMs02342993

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CNCC(C)C

InChI:

InChI=1/C11H16N2O2/c1-9(2)7-12-8-10-3-5-11(6-4-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9376 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -2.64636	SlogP: 2.6068	Reactive groups: 0

Topological Properties
Globularity: 0.0720812	Sterimol/B1: 1.97644	Sterimol/B2: 2.48611	Sterimol/B3: 4.1781
Sterimol/B4: 5.26898	Sterimol/L: 14.6852

Surface and Volume Properties
Accessible surface: 445.274	Positive charged surface: 257.748	Negative charged surface: 187.526	Volume: 210.375
Hydrophobic surface: 309.89	Hydrophilic surface: 135.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02342994
NCID-ZINC01717589