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CHEMDIV-ZINC06796156

MMsINC code: MMs01025294

Type: Ionized
Formula: C₂₁H₂₇N₄O₃+

SMILES:

O1c2cccnc2N(CC(=O)NCC[NH+](CC)CC)C(=O)C1c1ccccc1

InChI:

InChI=1/C21H26N4O3/c1-3-24(4-2)14-13-22-18(26)15-25-20-17(11-8-12-23-20)28-19(21(25)27)16-9-6-5-7-10-16/h5-12,19H,3-4,13-15H2,1-2H3,(H,22,26)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5093 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -3.20171	SlogP: 0.6847	Reactive groups: 0

Topological Properties
Globularity: 0.0816739	Sterimol/B1: 2.49253	Sterimol/B2: 5.66313	Sterimol/B3: 5.78748
Sterimol/B4: 5.88601	Sterimol/L: 18.6708

Surface and Volume Properties
Accessible surface: 700.971	Positive charged surface: 485.28	Negative charged surface: 215.692	Volume: 384
Hydrophobic surface: 555.471	Hydrophilic surface: 145.5

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01025293
CHEMDIV-ZINC06796156