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PUBCHEM-ZINC06523440

MMsINC code: MMs03781560

Type: Ionized
Formula: C₁₆H₂₅N₄O₅+

SMILES:

O1C(CCC1N1C=C(C)C(=O)NC1=O)COC(=O)CN1CC[NH2+]CC1

InChI:

InChI=1/C16H24N4O5/c1-11-8-20(16(23)18-15(11)22)13-3-2-12(25-13)10-24-14(21)9-19-6-4-17-5-7-19/h8,12-13,17H,2-7,9-10H2,1H3,(H,18,22,23)/p+1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4436 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.399 g/mol	logS: -1.09721	SlogP: -1.6307	Reactive groups: 1

Topological Properties
Globularity: 0.0493482	Sterimol/B1: 2.21884	Sterimol/B2: 3.10335	Sterimol/B3: 3.78988
Sterimol/B4: 8.97443	Sterimol/L: 17.1758

Surface and Volume Properties
Accessible surface: 629.735	Positive charged surface: 481.362	Negative charged surface: 148.373	Volume: 327.125
Hydrophobic surface: 408.146	Hydrophilic surface: 221.589

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

MMs03781559
PUBCHEM-ZINC06523440