MMsINC Database Search


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MMsINC code: MMs00354784

Type: Neutral
Formula: C₂₂H₁₆N₄O₃

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2)-c1cc(C)c(cc1[N+](=O)[
O-])C

InChI:

InChI=1/C22H16N4O3/c1-13-9-17(20(26(27)28)10-14(13)2)21-8-7-16(29-21)11-15(12-23)22-24-18-5-3-4-6-19(18)25-22/h3-11H,1-2H3,(H,24,25)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.056 kcal/mol

Physical Properties
Molecular Weight: 384.395 g/mol	logS: -8.15546	SlogP: 5.41212	Reactive groups: 0

Topological Properties
Globularity: 0.178041	Sterimol/B1: 2.31273	Sterimol/B2: 5.98367	Sterimol/B3: 6.04145
Sterimol/B4: 6.78233	Sterimol/L: 15.7565

Surface and Volume Properties
Accessible surface: 611.078	Positive charged surface: 312.882	Negative charged surface: 298.196	Volume: 355.625
Hydrophobic surface: 448.008	Hydrophilic surface: 163.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.