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PUBCHEM-ZINC03951736

MMsINC code: MMs03085053

Type: Ionized
Formula: C₁₇H₂₄N₅O₄+

SMILES:

O=C1N(CCC1NC(=O)NCCC(OCC)=O)c1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.37227 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.41 g/mol	logS: -2.89117	SlogP: -1.4913	Reactive groups: 1

Topological Properties
Globularity: 0.0480579	Sterimol/B1: 2.24477	Sterimol/B2: 3.94097	Sterimol/B3: 4.53732
Sterimol/B4: 7.09233	Sterimol/L: 21.4727

Surface and Volume Properties
Accessible surface: 675.403	Positive charged surface: 488.468	Negative charged surface: 186.936	Volume: 345
Hydrophobic surface: 392.815	Hydrophilic surface: 282.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs03085052
PUBCHEM-ZINC03951736