MMsINC Database Search


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MMsINC code: MMs02305212

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(C(=O)C(O)(C#Cc1ccccc1)c1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C22H23NO3/c1-23-16-13-20(14-17-23)26-21(24)22(25,19-10-6-3-7-11-19)15-12-18-8-4-2-5-9-18/h2-11,20,25H,13-14,16-17H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9231 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.71048	SlogP: 2.87481	Reactive groups: 0

Topological Properties
Globularity: 0.0880152	Sterimol/B1: 3.48023	Sterimol/B2: 4.30031	Sterimol/B3: 4.72536
Sterimol/B4: 8.44075	Sterimol/L: 18.0086

Surface and Volume Properties
Accessible surface: 655.009	Positive charged surface: 436.074	Negative charged surface: 218.936	Volume: 356.25
Hydrophobic surface: 596.338	Hydrophilic surface: 58.671

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

MMs02305213
NCID-ZINC01669057