MMsINC Database Search


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MMsINC code: MMs02316225

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

OCCN(CCO)c1cc2Cc3cc([N+](=O)[O-])ccc3-c2cc1

InChI:

InChI=1/C17H18N2O4/c20-7-5-18(6-8-21)14-1-3-16-12(10-14)9-13-11-15(19(22)23)2-4-17(13)16/h1-4,10-11,20-21H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.258 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.5947	SlogP: 1.95697	Reactive groups: 0

Topological Properties
Globularity: 0.0577385	Sterimol/B1: 2.86345	Sterimol/B2: 3.16731	Sterimol/B3: 4.38493
Sterimol/B4: 6.10801	Sterimol/L: 16.1362

Surface and Volume Properties
Accessible surface: 541.842	Positive charged surface: 338.562	Negative charged surface: 191.479	Volume: 293.5
Hydrophobic surface: 359.565	Hydrophilic surface: 182.277

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.