MMsINC Database Search


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MMsINC code: MMs01295952

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(NNC(=O)c1ccccc1)=C)c1ccccc1

InChI:

InChI=1/C23H21N3O3/c1-17(25-26-23(28)19-8-4-2-5-9-19)18-12-14-20(15-13-18)24-22(27)16-29-21-10-6-3-7-11-21/h2-15,25H,1,16H2,(H,24,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.55 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.60479	SlogP: 3.6094	Reactive groups: 1

Topological Properties
Globularity: 0.00621325	Sterimol/B1: 2.19616	Sterimol/B2: 2.21895	Sterimol/B3: 3.45291
Sterimol/B4: 5.9268	Sterimol/L: 25.1931

Surface and Volume Properties
Accessible surface: 702.228	Positive charged surface: 370.55	Negative charged surface: 331.677	Volume: 376.625
Hydrophobic surface: 558.885	Hydrophilic surface: 143.343

Pharmacophoric Properties
Hydrogen bond donors: 3	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.