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ENAMINE-ZINC03290627

MMsINC code: MMs01353073

Type: Ionized
Formula: C₂₄H₂₉N₄O₄+

SMILES:

O=C1N(CCC(=O)Nc2ccc(cc2)C(=O)NCC[NH+](CC)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C24H28N4O4/c1-3-27(4-2)16-14-25-22(30)17-9-11-18(12-10-17)26-21(29)13-15-28-23(31)19-7-5-6-8-20(19)24(28)32/h5-12H,3-4,13-16H2,1-2H3,(H,25,30)(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1943 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 437.52 g/mol	logS: -4.48713	SlogP: 0.9659	Reactive groups: 0

Topological Properties
Globularity: 0.0206931	Sterimol/B1: 2.51382	Sterimol/B2: 3.8119	Sterimol/B3: 4.20266
Sterimol/B4: 6.40835	Sterimol/L: 25.329

Surface and Volume Properties
Accessible surface: 778.686	Positive charged surface: 503.34	Negative charged surface: 275.346	Volume: 430.875
Hydrophobic surface: 557.075	Hydrophilic surface: 221.611

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:

MMs01353072
ENAMINE-ZINC03290627