MMsINC Database Search


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MMsINC code: MMs00100724

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C19H18N2O3/c1-20(2)17-9-3-15(4-10-17)7-13-19(22)14-8-16-5-11-18(12-6-16)21(23)24/h3-14H,1-2H3/b13-7+,14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.119 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.18697	SlogP: 3.9565	Reactive groups: 1

Topological Properties
Globularity: 0.00253254	Sterimol/B1: 2.37514	Sterimol/B2: 2.51392	Sterimol/B3: 4.5384
Sterimol/B4: 4.83968	Sterimol/L: 21.1435

Surface and Volume Properties
Accessible surface: 608.115	Positive charged surface: 323.142	Negative charged surface: 284.973	Volume: 316.75
Hydrophobic surface: 490.692	Hydrophilic surface: 117.423

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.