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MMsINC code: MMs00767452

Type: Ionized
Formula: C₂₁H₂₂N₃O₅+

SMILES:

O=C1N(CC[NH+]2CCN(CC2)C(=O)C(OC)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C21H21N3O5/c1-29-21(28)20(27)23-11-8-22(9-12-23)10-13-24-18(25)15-6-2-4-14-5-3-7-16(17(14)15)19(24)26/h2-7H,8-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.116 kcal/mol

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -4.3097	SlogP: -0.6641	Reactive groups: 0

Topological Properties
Globularity: 0.0334029	Sterimol/B1: 2.68356	Sterimol/B2: 3.2169	Sterimol/B3: 3.47078
Sterimol/B4: 7.17713	Sterimol/L: 18.8212

Surface and Volume Properties
Accessible surface: 643.842	Positive charged surface: 423.948	Negative charged surface: 210.361	Volume: 369.125
Hydrophobic surface: 479.614	Hydrophilic surface: 164.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00767451
CHEMBRIDGE-ZINC04279733