MMsINC Database Search


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MMsINC code: MMs00647089

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCc2ccccc2)cc1)C1CCCCC1

InChI:

InChI=1/C22H25NO3/c24-21(16-11-17-7-3-1-4-8-17)23-19-14-12-18(13-15-19)22(25)26-20-9-5-2-6-10-20/h1,3-4,7-8,12-15,20H,2,5-6,9-11,16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0946 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -5.15113	SlogP: 4.74737	Reactive groups: 0

Topological Properties
Globularity: 0.0265866	Sterimol/B1: 3.06123	Sterimol/B2: 3.27893	Sterimol/B3: 3.7436
Sterimol/B4: 5.69599	Sterimol/L: 22.5276

Surface and Volume Properties
Accessible surface: 676.381	Positive charged surface: 439.196	Negative charged surface: 237.185	Volume: 354.375
Hydrophobic surface: 603.045	Hydrophilic surface: 73.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.