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NCID-ZINC05882990

MMsINC code: MMs02509272

Type: Ionized
Formula: C₂₄H₃₈N₅O₅+

SMILES:

O=C(NC(C(CC)C)C(=O)[O-])C1[NH+](CCC1)CC(NC(=O)C([NH3+])CC(=O
)N)Cc1ccccc1

InChI:

InChI=1/C24H37N5O5/c1-3-15(2)21(24(33)34)28-23(32)19-10-7-11-29(19)14-17(12-16-8-5-4-6-9-16)27-22(31)18(25)13-20(26)30/h4-6,8-9,15,17-19,21H,3,7,10-14,25H2,1-2H3,(H2,26,30)(H,27,31)(H,28,32)(H,33,34)/p+1/t15-,17+,18+,19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2089 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 476.598 g/mol	logS: -3.52064	SlogP: -3.47213	Reactive groups: 0

Topological Properties
Globularity: 0.104198	Sterimol/B1: 2.98915	Sterimol/B2: 5.00417	Sterimol/B3: 6.1624
Sterimol/B4: 8.29477	Sterimol/L: 18.9286

Surface and Volume Properties
Accessible surface: 770.608	Positive charged surface: 534.318	Negative charged surface: 236.29	Volume: 472.875
Hydrophobic surface: 495.48	Hydrophilic surface: 275.128

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 2
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02509271
NCID-ZINC05882990