MMsINC Database Search


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MMsINC code: MMs03572248

Type: Neutral
Formula: C₂₄H₁₈N₄O₃

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1\C=C(\C#N)/c1[nH]c2cc(ccc2
n1)C

InChI:

InChI=1/C24H18N4O3/c1-16-6-11-21-22(12-16)27-24(26-21)19(14-25)13-18-4-2-3-5-23(18)31-15-17-7-9-20(10-8-17)28(29)30/h2-13H,15H2,1H3,(H,26,27)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.306 kcal/mol

Physical Properties
Molecular Weight: 410.433 g/mol	logS: -7.35307	SlogP: 5.6891	Reactive groups: 0

Topological Properties
Globularity: 0.0483071	Sterimol/B1: 3.64924	Sterimol/B2: 3.71581	Sterimol/B3: 6.04127
Sterimol/B4: 9.12506	Sterimol/L: 16.2348

Surface and Volume Properties
Accessible surface: 710.46	Positive charged surface: 358.483	Negative charged surface: 351.977	Volume: 384.125
Hydrophobic surface: 532.72	Hydrophilic surface: 177.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.