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IFLAB-ZINC04583951

MMsINC code: MMs02061813

Type: Ionized
Formula: C₂₂H₃₀N₃O₅+

SMILES:

O1C=C(OCC(=O)NCCOC)C(=O)C=C1CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H29N3O5/c1-28-12-7-23-22(27)17-30-21-16-29-19(13-20(21)26)15-25-10-8-24(9-11-25)14-18-5-3-2-4-6-18/h2-6,13,16H,7-12,14-15,17H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.418 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -3.34549	SlogP: -0.2427	Reactive groups: 1

Topological Properties
Globularity: 0.039503	Sterimol/B1: 2.10221	Sterimol/B2: 4.44736	Sterimol/B3: 5.55673
Sterimol/B4: 8.25939	Sterimol/L: 21.0838

Surface and Volume Properties
Accessible surface: 771.6	Positive charged surface: 568.496	Negative charged surface: 203.104	Volume: 412.625
Hydrophobic surface: 627.992	Hydrophilic surface: 143.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02061812
IFLAB-ZINC04583951