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PUBCHEM-ZINC04720541

MMsINC code: MMs03163032

Type: Ionized
Formula: C₂₂H₃₂N₃O₄+

SMILES:

O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CC[NH+](C2)CC(O)COCCCC

InChI:

InChI=1/C22H31N3O4/c1-3-4-10-29-15-17(26)13-25-9-8-20-19(14-25)22(27)24-21(23-20)12-16-6-5-7-18(11-16)28-2/h5-7,11,17,26H,3-4,8-10,12-15H2,1-2H3,(H,23,24,27)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9935 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.7433	SlogP: 0.48627	Reactive groups: 0

Topological Properties
Globularity: 0.041231	Sterimol/B1: 3.35678	Sterimol/B2: 3.67173	Sterimol/B3: 4.84475
Sterimol/B4: 5.68609	Sterimol/L: 24.447

Surface and Volume Properties
Accessible surface: 754.159	Positive charged surface: 589.762	Negative charged surface: 164.398	Volume: 405.375
Hydrophobic surface: 600.858	Hydrophilic surface: 153.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs03163031
PUBCHEM-ZINC04720541