MMsINC Database Search


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MMsINC code: MMs00792767

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C24H19N3O2/c1-14-10-21-22(11-15(14)2)27-24(26-21)19(13-25)12-20-8-9-23(29-20)18-6-4-17(5-7-18)16(3)28/h4-12H,1-3H3,(H,26,27)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0282 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -7.6775	SlogP: 5.70652	Reactive groups: 0

Topological Properties
Globularity: 0.00278268	Sterimol/B1: 2.50423	Sterimol/B2: 2.51269	Sterimol/B3: 2.76579
Sterimol/B4: 7.28402	Sterimol/L: 21.9639

Surface and Volume Properties
Accessible surface: 671.276	Positive charged surface: 362.83	Negative charged surface: 308.445	Volume: 374.875
Hydrophobic surface: 544.272	Hydrophilic surface: 127.004

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.