MMsINC Database Search


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MMsINC code: MMs03013898

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(c1ccc(cc1)C(=O)NCC(=O)NCCc1ncccc1)c1ccccc1

InChI:

InChI=1/C22H21N3O3/c26-21(24-15-13-18-6-4-5-14-23-18)16-25-22(27)17-9-11-20(12-10-17)28-19-7-2-1-3-8-19/h1-12,14H,13,15-16H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8413 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.21044	SlogP: 2.96257	Reactive groups: 0

Topological Properties
Globularity: 0.0326686	Sterimol/B1: 2.1804	Sterimol/B2: 2.80486	Sterimol/B3: 5.28672
Sterimol/B4: 7.06951	Sterimol/L: 22.536

Surface and Volume Properties
Accessible surface: 696.35	Positive charged surface: 433.868	Negative charged surface: 262.482	Volume: 365.75
Hydrophobic surface: 591.694	Hydrophilic surface: 104.656

Pharmacophoric Properties
Hydrogen bond donors: 2	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.