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PUBCHEM-ZINC03873166

MMsINC code: MMs03081758

Type: Ionized
Formula: C₂₃H₃₃N₂O₃+

SMILES:

O(C(=O)C1CC2C([NH+](C1)C)Cc1c3c2cccc3n(c1)C(C)C)C(C(O)C)C

InChI:

InChI=1/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3/p+1/t14-,15+,17+,19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9479 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.528 g/mol	logS: -3.15731	SlogP: 2.17307	Reactive groups: 0

Topological Properties
Globularity: 0.0879963	Sterimol/B1: 2.09026	Sterimol/B2: 4.07698	Sterimol/B3: 5.93738
Sterimol/B4: 6.94737	Sterimol/L: 18.7763

Surface and Volume Properties
Accessible surface: 672.156	Positive charged surface: 493.667	Negative charged surface: 174.153	Volume: 399.625
Hydrophobic surface: 502.988	Hydrophilic surface: 169.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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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Parent related molecule:

MMs03081757
PUBCHEM-ZINC03873166