MMsINC Database Search


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MMsINC code: MMs03355962

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(CCCC)CC

InChI:

InChI=1/C14H20N2O3/c1-3-5-6-11(4-2)14(17)15-12-7-9-13(10-8-12)16(18)19/h7-11H,3-6H2,1-2H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4877 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -4.84898	SlogP: 3.7497	Reactive groups: 0

Topological Properties
Globularity: 0.0856087	Sterimol/B1: 2.06396	Sterimol/B2: 3.19479	Sterimol/B3: 4.06063
Sterimol/B4: 8.90827	Sterimol/L: 15.0355

Surface and Volume Properties
Accessible surface: 527.972	Positive charged surface: 313.558	Negative charged surface: 214.414	Volume: 262.125
Hydrophobic surface: 375.609	Hydrophilic surface: 152.363

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.