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MMsINC code: MMs02842227

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C(=O)C1(O)c2c(CCc3c1cccc3)cccc2)C1CCCN(C1)C

InChI:

InChI=1/C22H25NO3/c1-23-14-6-9-18(15-23)26-21(24)22(25)19-10-4-2-7-16(19)12-13-17-8-3-5-11-20(17)22/h2-5,7-8,10-11,18,25H,6,9,12-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.292 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.62804	SlogP: 2.96994	Reactive groups: 0

Topological Properties
Globularity: 0.144557	Sterimol/B1: 2.27171	Sterimol/B2: 5.86586	Sterimol/B3: 6.3256
Sterimol/B4: 6.79801	Sterimol/L: 14.2493

Surface and Volume Properties
Accessible surface: 588.992	Positive charged surface: 412.987	Negative charged surface: 176.005	Volume: 347.875
Hydrophobic surface: 544.228	Hydrophilic surface: 44.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02842228
PUBCHEM-ZINC01999867