MMsINC Database Search


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MMsINC code: MMs00628453

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C15H20N2O3/c1-11(2)16(12(3)4)15(18)10-7-13-5-8-14(9-6-13)17(19)20/h5-12H,1-4H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.022 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -4.02991	SlogP: 3.2534	Reactive groups: 0

Topological Properties
Globularity: 0.0695745	Sterimol/B1: 2.35798	Sterimol/B2: 2.53473	Sterimol/B3: 4.93895
Sterimol/B4: 5.85085	Sterimol/L: 16.2236

Surface and Volume Properties
Accessible surface: 505.835	Positive charged surface: 259.626	Negative charged surface: 246.209	Volume: 273.75
Hydrophobic surface: 324.165	Hydrophilic surface: 181.67

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.