MMsINC Database Search


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MMsINC code: MMs00626933

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(NC(C)c1ccccc1)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O3/c1-12(14-8-10-16(11-9-14)19(21)22)17(20)18-13(2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,18,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1197 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.67959	SlogP: 3.6712	Reactive groups: 0

Topological Properties
Globularity: 0.0977832	Sterimol/B1: 2.30065	Sterimol/B2: 2.31559	Sterimol/B3: 5.17446
Sterimol/B4: 5.6944	Sterimol/L: 17.3628

Surface and Volume Properties
Accessible surface: 548.338	Positive charged surface: 280.853	Negative charged surface: 267.485	Volume: 291.25
Hydrophobic surface: 402.248	Hydrophilic surface: 146.09

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.