MMsINC Database Search


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MMsINC code: MMs02337670

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CCNCCc1ccccc1

InChI:

InChI=1/C17H18N2O4/c20-17(15-6-8-16(9-7-15)19(21)22)23-13-12-18-11-10-14-4-2-1-3-5-14/h1-9,18H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9537 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.15315	SlogP: 2.58387	Reactive groups: 0

Topological Properties
Globularity: 0.0268413	Sterimol/B1: 3.12414	Sterimol/B2: 3.49465	Sterimol/B3: 4.10958
Sterimol/B4: 6.27933	Sterimol/L: 19.1019

Surface and Volume Properties
Accessible surface: 600.729	Positive charged surface: 336.275	Negative charged surface: 264.454	Volume: 299.375
Hydrophobic surface: 464.147	Hydrophilic surface: 136.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02337671
NCID-ZINC01710489