MMsINC Database Search


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MMsINC code: MMs01268453

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)C1CCCCC1=O

InChI:

InChI=1/C22H20N2O3/c25-19-13-7-8-14-20(19)27-22(26)18-15-24(17-11-5-2-6-12-17)23-21(18)16-9-3-1-4-10-16/h1-6,9-12,15,20H,7-8,13-14H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2452 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.28312	SlogP: 4.2078	Reactive groups: 0

Topological Properties
Globularity: 0.0476525	Sterimol/B1: 2.5384	Sterimol/B2: 3.60687	Sterimol/B3: 3.79289
Sterimol/B4: 11.7854	Sterimol/L: 16.844

Surface and Volume Properties
Accessible surface: 641.51	Positive charged surface: 362.774	Negative charged surface: 278.737	Volume: 347.5
Hydrophobic surface: 563.168	Hydrophilic surface: 78.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.