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MMsINC code: MMs01370865

Type: Neutral
Formula: C₂₁H₂₅N₂O₃+

SMILES:

O(C(=O)C1[NH+](Cc2c(C1)cccc2)CC(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C21H24N2O3/c1-3-15-8-10-18(11-9-15)22-20(24)14-23-13-17-7-5-4-6-16(17)12-19(23)21(25)26-2/h4-11,19H,3,12-14H2,1-2H3,(H,22,24)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.627 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -4.80955	SlogP: 1.63664	Reactive groups: 0

Topological Properties
Globularity: 0.0733082	Sterimol/B1: 3.34773	Sterimol/B2: 3.6116	Sterimol/B3: 4.63098
Sterimol/B4: 6.97674	Sterimol/L: 18.8132

Surface and Volume Properties
Accessible surface: 623.161	Positive charged surface: 427.794	Negative charged surface: 195.367	Volume: 357
Hydrophobic surface: 532.867	Hydrophilic surface: 90.294

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

MMs01370866
ENAMINE-ZINC03322276