MMsINC Database Search


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MMsINC code: MMs03572251

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(C(=O)Cn1cc(c2c1cccc2)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C)C

InChI:

InChI=1/C22H18N4O2/c1-14-7-8-18-19(9-14)25-22(24-18)15(11-23)10-16-12-26(13-21(27)28-2)20-6-4-3-5-17(16)20/h3-10,12H,13H2,1-2H3,(H,24,25)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9911 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -5.33664	SlogP: 4.3296	Reactive groups: 1

Topological Properties
Globularity: 0.01999	Sterimol/B1: 2.94827	Sterimol/B2: 3.59095	Sterimol/B3: 4.39613
Sterimol/B4: 7.38736	Sterimol/L: 19.1121

Surface and Volume Properties
Accessible surface: 661.467	Positive charged surface: 394.551	Negative charged surface: 261.192	Volume: 358.25
Hydrophobic surface: 532.073	Hydrophilic surface: 129.394

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.