MMsINC Database Search


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MMsINC code: MMs00781620

Type: Neutral
Formula: C₂₄H₁₈N₄O₃

SMILES:

O(Cc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)
cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.96 kcal/mol

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

Topological Properties
Globularity: 0.0527591	Sterimol/B1: 2.29778	Sterimol/B2: 3.32454	Sterimol/B3: 3.5499
Sterimol/B4: 10.1001	Sterimol/L: 17.881

Surface and Volume Properties
Accessible surface: 687.644	Positive charged surface: 340.372	Negative charged surface: 347.272	Volume: 383.5
Hydrophobic surface: 497.396	Hydrophilic surface: 190.248

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.