MMsINC Database Search


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MMsINC code: MMs00602814

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O=C(N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C)C

InChI:

InChI=1/C13H18N2O3/c1-10(16)14(13(2,3)4)9-11-5-7-12(8-6-11)15(17)18/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.741 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.20424	SlogP: 3.0082	Reactive groups: 0

Topological Properties
Globularity: 0.164744	Sterimol/B1: 2.56337	Sterimol/B2: 3.00402	Sterimol/B3: 4.62228
Sterimol/B4: 6.38138	Sterimol/L: 12.8859

Surface and Volume Properties
Accessible surface: 449.541	Positive charged surface: 229.158	Negative charged surface: 220.384	Volume: 242.125
Hydrophobic surface: 286.888	Hydrophilic surface: 162.653

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: no related molecules available.