MMsINC Database Search


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MMsINC code: MMs03315720

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)C(CCCC)CC

InChI:

InChI=1/C15H22N2O3/c1-4-6-7-12(5-2)15(18)16-14-9-8-13(17(19)20)10-11(14)3/h8-10,12H,4-7H2,1-3H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1532 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -5.00945	SlogP: 4.05812	Reactive groups: 0

Topological Properties
Globularity: 0.0755323	Sterimol/B1: 2.4237	Sterimol/B2: 4.10828	Sterimol/B3: 4.75413
Sterimol/B4: 5.397	Sterimol/L: 17.5172

Surface and Volume Properties
Accessible surface: 535.88	Positive charged surface: 317.633	Negative charged surface: 218.248	Volume: 278.125
Hydrophobic surface: 389.287	Hydrophilic surface: 146.593

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

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Ions/Tautomers related molecules: no related molecules available.