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MMsINC code: MMs03352494

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(C(=O)C(O)(CCc1ccccc1)c1ccccc1)C1CCCN(C1)C

InChI:

InChI=1/C22H27NO3/c1-23-16-8-13-20(17-23)26-21(24)22(25,19-11-6-3-7-12-19)15-14-18-9-4-2-5-10-18/h2-7,9-12,20,25H,8,13-17H2,1H3/t20-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6328 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.04548	SlogP: 3.45587	Reactive groups: 0

Topological Properties
Globularity: 0.105647	Sterimol/B1: 2.23214	Sterimol/B2: 5.4549	Sterimol/B3: 6.0247
Sterimol/B4: 6.19635	Sterimol/L: 17.0705

Surface and Volume Properties
Accessible surface: 641.504	Positive charged surface: 439.077	Negative charged surface: 202.427	Volume: 360.625
Hydrophobic surface: 588.658	Hydrophilic surface: 52.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03352495
PUBCHEM-ZINC05699357