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MMsINC code: MMs02262435

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(CCN(C)C)c1ccc(cc1)\C=C\1/CCc2c(ccc(OC)c2)C/1=O

InChI:

InChI=1/C22H25NO3/c1-23(2)12-13-26-19-8-4-16(5-9-19)14-18-7-6-17-15-20(25-3)10-11-21(17)22(18)24/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.553 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.35099	SlogP: 3.84807	Reactive groups: 1

Topological Properties
Globularity: 0.0268705	Sterimol/B1: 2.25443	Sterimol/B2: 2.75671	Sterimol/B3: 4.25349
Sterimol/B4: 7.18351	Sterimol/L: 20.6874

Surface and Volume Properties
Accessible surface: 651.312	Positive charged surface: 480.607	Negative charged surface: 170.705	Volume: 356.625
Hydrophobic surface: 598.713	Hydrophilic surface: 52.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02262436
NCID-ZINC01611917