MMsINC Database Search


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MMsINC code: MMs02709340

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C13H18N2O3/c1-4-9(2)14-13(16)10(3)11-5-7-12(8-6-11)15(17)18/h5-10H,4H2,1-3H3,(H,14,16)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1081 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.44067	SlogP: 2.613	Reactive groups: 0

Topological Properties
Globularity: 0.117545	Sterimol/B1: 2.60107	Sterimol/B2: 3.13067	Sterimol/B3: 4.57182
Sterimol/B4: 5.58576	Sterimol/L: 14.9236

Surface and Volume Properties
Accessible surface: 486.143	Positive charged surface: 276.433	Negative charged surface: 209.71	Volume: 246
Hydrophobic surface: 320.669	Hydrophilic surface: 165.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.