MMsINC Database Search


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MMsINC code: MMs01833292

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H27NO3/c1-22(2,3)18-8-6-15(7-9-18)21(24)23-11-10-16-12-19(25-4)20(26-5)13-17(16)14-23/h6-9,12-13H,10-11,14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.794 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -5.49713	SlogP: 4.46617	Reactive groups: 0

Topological Properties
Globularity: 0.0858424	Sterimol/B1: 3.59263	Sterimol/B2: 4.1407	Sterimol/B3: 4.39637
Sterimol/B4: 7.72999	Sterimol/L: 17.22

Surface and Volume Properties
Accessible surface: 638.143	Positive charged surface: 466.571	Negative charged surface: 171.572	Volume: 359.25
Hydrophobic surface: 535.723	Hydrophilic surface: 102.42

Pharmacophoric Properties
Hydrogen bond donors: 0	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.