MMsINC Database Search


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MMsINC code: MMs00730235

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)-c1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C24H18N2O4/c1-2-30-24(27)21-15-23(25-22-6-4-3-5-20(21)22)18-9-7-16(8-10-18)17-11-13-19(14-12-17)26(28)29/h3-15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.097 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -8.29415	SlogP: 5.6537	Reactive groups: 0

Topological Properties
Globularity: 0.00296813	Sterimol/B1: 2.2855	Sterimol/B2: 2.42643	Sterimol/B3: 2.54388
Sterimol/B4: 11.3507	Sterimol/L: 19.4514

Surface and Volume Properties
Accessible surface: 682.353	Positive charged surface: 329.503	Negative charged surface: 329.556	Volume: 372.625
Hydrophobic surface: 525.592	Hydrophilic surface: 156.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.