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MMsINC code: MMs03348960

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN(CC)CC)=C(O)C(CC)=C1c1ccccc1

InChI:

InChI=1/C22H25NO3/c1-4-16-20(25)17-12-13-19(24)18(14-23(5-2)6-3)22(17)26-21(16)15-10-8-7-9-11-15/h7-13,25H,4-6,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.111 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -5.26066	SlogP: 4.3848	Reactive groups: 1

Topological Properties
Globularity: 0.11322	Sterimol/B1: 3.08072	Sterimol/B2: 4.30929	Sterimol/B3: 4.42184
Sterimol/B4: 7.52157	Sterimol/L: 14.1291

Surface and Volume Properties
Accessible surface: 601.032	Positive charged surface: 393.844	Negative charged surface: 202.028	Volume: 355.5
Hydrophobic surface: 474.831	Hydrophilic surface: 126.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03348961
PUBCHEM-ZINC05688522