MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02685927

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C13H18N2O3/c1-3-4-10(2)14-13(16)9-11-5-7-12(8-6-11)15(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1924 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.75412	SlogP: 2.44207	Reactive groups: 0

Topological Properties
Globularity: 0.0585266	Sterimol/B1: 2.57366	Sterimol/B2: 3.20172	Sterimol/B3: 3.59217
Sterimol/B4: 6.04018	Sterimol/L: 16.084

Surface and Volume Properties
Accessible surface: 505.647	Positive charged surface: 297.92	Negative charged surface: 207.727	Volume: 248.125
Hydrophobic surface: 348.645	Hydrophilic surface: 157.002

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.