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IBS-ZINC05025201

MMsINC code: MMs01913340

Type: Ionized
Formula: C₂₁H₂₉N₄O₄+

SMILES:

O1CC[NH+](CC1)CCCN\C(\CC)=C\1/C(=O)N(c2ccccc2C)C(=O)NC/1=O

InChI:

InChI=1/C21H28N4O4/c1-3-16(22-9-6-10-24-11-13-29-14-12-24)18-19(26)23-21(28)25(20(18)27)17-8-5-4-7-15(17)2/h4-5,7-8,22H,3,6,9-14H2,1-2H3,(H,23,26,28)/p+1/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7169 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -3.32991	SlogP: 0.13672	Reactive groups: 0

Topological Properties
Globularity: 0.0320014	Sterimol/B1: 2.42456	Sterimol/B2: 3.07837	Sterimol/B3: 3.80176
Sterimol/B4: 7.68216	Sterimol/L: 21.1867

Surface and Volume Properties
Accessible surface: 692.399	Positive charged surface: 499.389	Negative charged surface: 193.011	Volume: 393.25
Hydrophobic surface: 520.1	Hydrophilic surface: 172.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01913337
IBS-ZINC05025201