MMsINC Database Search


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MMsINC code: MMs00376582

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(C(=O)C1CCCN(C1)Cc1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C15H20N2O4/c1-2-21-15(18)13-4-3-9-16(11-13)10-12-5-7-14(8-6-12)17(19)20/h5-8,13H,2-4,9-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6652 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -3.0908	SlogP: 2.6363	Reactive groups: 0

Topological Properties
Globularity: 0.0627117	Sterimol/B1: 2.84484	Sterimol/B2: 3.84097	Sterimol/B3: 4.44222
Sterimol/B4: 4.58131	Sterimol/L: 18.343

Surface and Volume Properties
Accessible surface: 546.15	Positive charged surface: 346.31	Negative charged surface: 199.84	Volume: 277.25
Hydrophobic surface: 402.28	Hydrophilic surface: 143.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00376583
ASINEX-ZINC04838216