MMsINC Database Search


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MMsINC code: MMs00619678

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O=C(NC(C(C)C)C(C)C)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C15H22N2O3/c1-9(2)14(10(3)4)16-15(18)12-7-6-11(5)13(8-12)17(19)20/h6-10,14H,1-5H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3816 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.94321	SlogP: 3.31362	Reactive groups: 0

Topological Properties
Globularity: 0.111717	Sterimol/B1: 3.33316	Sterimol/B2: 3.65683	Sterimol/B3: 4.86262
Sterimol/B4: 5.7539	Sterimol/L: 14.5832

Surface and Volume Properties
Accessible surface: 517.427	Positive charged surface: 293.143	Negative charged surface: 224.284	Volume: 277.75
Hydrophobic surface: 351.651	Hydrophilic surface: 165.776

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: no related molecules available.