MMsINC Database Search


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MMsINC code: MMs00624637

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C(N(Cc1ccccc1)CC)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H18N2O3/c1-2-19(14-15-8-4-3-5-9-15)18(21)13-12-16-10-6-7-11-17(16)20(22)23/h3-13H,2,14H2,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0702 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.81618	SlogP: 3.9231	Reactive groups: 0

Topological Properties
Globularity: 0.109571	Sterimol/B1: 2.4276	Sterimol/B2: 2.93413	Sterimol/B3: 4.92351
Sterimol/B4: 8.03355	Sterimol/L: 15.429

Surface and Volume Properties
Accessible surface: 559.752	Positive charged surface: 288.325	Negative charged surface: 271.427	Volume: 304.25
Hydrophobic surface: 435.134	Hydrophilic surface: 124.618

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.