MMsINC Database Search


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MMsINC code: MMs01295371

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O=C(N(CCC)CCC)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H20N2O3/c1-3-10-16(11-4-2)15(18)9-8-13-6-5-7-14(12-13)17(19)20/h5-9,12H,3-4,10-11H2,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7447 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.77903	SlogP: 3.2566	Reactive groups: 0

Topological Properties
Globularity: 0.0401791	Sterimol/B1: 2.42233	Sterimol/B2: 2.6085	Sterimol/B3: 3.39818
Sterimol/B4: 7.8305	Sterimol/L: 16.7887

Surface and Volume Properties
Accessible surface: 540.125	Positive charged surface: 299.072	Negative charged surface: 241.053	Volume: 278.875
Hydrophobic surface: 383.287	Hydrophilic surface: 156.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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.