MMsINC Database Search


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MMsINC code: MMs00302315

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O1c2cc(ccc2OC1)C1N2CC3(CN1CC(C2)(C)C3=O)c1ccccc1

InChI:

InChI=1/C22H22N2O3/c1-21-10-23-12-22(20(21)25,16-5-3-2-4-6-16)13-24(11-21)19(23)15-7-8-17-18(9-15)27-14-26-17/h2-9,19H,10-14H2,1H3/t19-,21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.35 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -3.30466	SlogP: 2.6676	Reactive groups: 0

Topological Properties
Globularity: 0.120672	Sterimol/B1: 2.39331	Sterimol/B2: 2.45212	Sterimol/B3: 5.46358
Sterimol/B4: 6.20052	Sterimol/L: 17.6126

Surface and Volume Properties
Accessible surface: 570.862	Positive charged surface: 384.007	Negative charged surface: 186.856	Volume: 340
Hydrophobic surface: 473.235	Hydrophilic surface: 97.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.