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CHEMBRIDGE-ZINC04756225

MMsINC code: MMs00785554

Type: Ionized
Formula: C₂₂H₂₅N₂O₅+

SMILES:

o1c(ccc1C)C1N(CC[NH+]2CCOCC2)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C22H24N2O5/c1-15-7-8-17(29-15)19-18(20(25)16-5-3-2-4-6-16)21(26)22(27)24(19)10-9-23-11-13-28-14-12-23/h2-8,18-19H,9-14H2,1H3/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4214 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -3.99088	SlogP: 0.55012	Reactive groups: 0

Topological Properties
Globularity: 0.129835	Sterimol/B1: 2.37672	Sterimol/B2: 4.6681	Sterimol/B3: 4.90479
Sterimol/B4: 7.62972	Sterimol/L: 16.8614

Surface and Volume Properties
Accessible surface: 643.645	Positive charged surface: 430.21	Negative charged surface: 213.435	Volume: 380.625
Hydrophobic surface: 510.612	Hydrophilic surface: 133.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00785549
CHEMBRIDGE-ZINC04756225