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CHEMDIV-ZINC00642726

MMsINC code: MMs00856287

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

OC(=O)C1CCCCC1C(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H25NO3/c24-21(19-13-7-8-14-20(19)22(25)26)23(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2,(H,25,26)/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1659 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.28454	SlogP: 4.6392	Reactive groups: 0

Topological Properties
Globularity: 0.148104	Sterimol/B1: 3.38338	Sterimol/B2: 4.02216	Sterimol/B3: 5.68984
Sterimol/B4: 6.08535	Sterimol/L: 13.9116

Surface and Volume Properties
Accessible surface: 565.88	Positive charged surface: 371.399	Negative charged surface: 194.481	Volume: 355.5
Hydrophobic surface: 483.463	Hydrophilic surface: 82.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00856288
CHEMDIV-ZINC00642726