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CHEMDIV-ZINC03665839

MMsINC code: MMs00916145

Type: Ionized
Formula: C₂₀H₂₅N₄O₄+

SMILES:

O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCC[NH+](C)C)ccc1

InChI:

InChI=1/C20H24N4O4/c1-23(2)12-11-21-18(25)20(27)16-9-4-5-10-17(16)22-19(26)24(20)14-7-6-8-15(13-14)28-3/h4-10,13,27H,11-12H2,1-3H3,(H,21,25)(H,22,26)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4859 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -3.21833	SlogP: 0.4646	Reactive groups: 0

Topological Properties
Globularity: 0.178471	Sterimol/B1: 3.16623	Sterimol/B2: 3.91667	Sterimol/B3: 5.35519
Sterimol/B4: 7.35697	Sterimol/L: 14.8845

Surface and Volume Properties
Accessible surface: 613.981	Positive charged surface: 446.167	Negative charged surface: 167.814	Volume: 373.25
Hydrophobic surface: 443.435	Hydrophilic surface: 170.546

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00916144
CHEMDIV-ZINC03665839