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MMsINC code: MMs01084583

Type: Ionized
Formula: C₂₄H₂₉N₂O₅+

SMILES:

O(C(=O)C)c1ccc(cc1)-c1n(c2c(c1C(OCC)=O)c(C[NH+](C)C)c(O)cc2)
CC

InChI:

InChI=1/C24H28N2O5/c1-6-26-19-12-13-20(28)18(14-25(4)5)21(19)22(24(29)30-7-2)23(26)16-8-10-17(11-9-16)31-15(3)27/h8-13,28H,6-7,14H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5628 kcal/mol

Physical Properties
Molecular Weight: 425.505 g/mol	logS: -4.83875	SlogP: 3.3131	Reactive groups: 0

Topological Properties
Globularity: 0.0877298	Sterimol/B1: 2.42053	Sterimol/B2: 3.03818	Sterimol/B3: 5.18351
Sterimol/B4: 10.6319	Sterimol/L: 17.2255

Surface and Volume Properties
Accessible surface: 693.908	Positive charged surface: 506.819	Negative charged surface: 183.811	Volume: 423
Hydrophobic surface: 526.94	Hydrophilic surface: 166.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01084582
CHEMSTAR-ZINC03154757