MMsINC Database Search


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MMsINC code: MMs03316186

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(N(CC)c1ccccc1C)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H18N2O3/c1-3-18(15-10-6-4-8-13(15)2)17(20)12-14-9-5-7-11-16(14)19(21)22/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.185 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.58826	SlogP: 3.49879	Reactive groups: 0

Topological Properties
Globularity: 0.200683	Sterimol/B1: 2.11484	Sterimol/B2: 2.56584	Sterimol/B3: 5.35242
Sterimol/B4: 7.28962	Sterimol/L: 13.9539

Surface and Volume Properties
Accessible surface: 509.764	Positive charged surface: 270.51	Negative charged surface: 239.254	Volume: 288.125
Hydrophobic surface: 418.727	Hydrophilic surface: 91.037

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.