MMsINC Database Search


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MMsINC code: MMs02946675

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCCN2C(=O)CCC2=O)cc1

InChI:

InChI=1/C21H22N2O4/c24-19(7-4-14-23-20(25)12-13-21(23)26)22-17-8-10-18(11-9-17)27-15-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2321 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.85551	SlogP: 3.3997	Reactive groups: 0

Topological Properties
Globularity: 0.0293165	Sterimol/B1: 2.73795	Sterimol/B2: 3.83894	Sterimol/B3: 4.14906
Sterimol/B4: 5.88275	Sterimol/L: 22.1199

Surface and Volume Properties
Accessible surface: 679.365	Positive charged surface: 415.26	Negative charged surface: 264.105	Volume: 354.5
Hydrophobic surface: 547.138	Hydrophilic surface: 132.227

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

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Ions/Tautomers related molecules: no related molecules available.