MMsINC Database Search


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MMsINC code: MMs02738096

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

o1cccc1CNC(=O)\C(=C/c1cc(n(c1C)-c1ccc(cc1)C(OC)=O)C)\C#N

InChI:

InChI=1/C23H21N3O4/c1-15-11-18(12-19(13-24)22(27)25-14-21-5-4-10-30-21)16(2)26(15)20-8-6-17(7-9-20)23(28)29-3/h4-12H,14H2,1-3H3,(H,25,27)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.379 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.11286	SlogP: 3.96352	Reactive groups: 0

Topological Properties
Globularity: 0.050735	Sterimol/B1: 2.43695	Sterimol/B2: 2.60414	Sterimol/B3: 6.28255
Sterimol/B4: 7.2116	Sterimol/L: 21.9119

Surface and Volume Properties
Accessible surface: 712.849	Positive charged surface: 430.046	Negative charged surface: 282.804	Volume: 389.875
Hydrophobic surface: 551.571	Hydrophilic surface: 161.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.