MMsINC Database Search


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MMsINC code: MMs00927577

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(CC)c1cc2c(n(CCc3ccccc3)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C22H25NO3/c1-4-25-18-11-12-20-19(15-18)21(22(24)26-5-2)16(3)23(20)14-13-17-9-7-6-8-10-17/h6-12,15H,4-5,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7182 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.79808	SlogP: 5.03419	Reactive groups: 0

Topological Properties
Globularity: 0.0548727	Sterimol/B1: 2.56569	Sterimol/B2: 3.36432	Sterimol/B3: 3.94832
Sterimol/B4: 11.9838	Sterimol/L: 16.7395

Surface and Volume Properties
Accessible surface: 674.538	Positive charged surface: 412.842	Negative charged surface: 256.006	Volume: 362.5
Hydrophobic surface: 582.39	Hydrophilic surface: 92.148

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

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Ions/Tautomers related molecules: no related molecules available.