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CHEMDIV-ZINC06796368

MMsINC code: MMs01025356

Type: Ionized
Formula: C₂₄H₃₁N₄O₃+

SMILES:

O1c2cccnc2N(CC(=O)NCCC[NH+]2CCCCCC2)C(=O)C1c1ccccc1

InChI:

InChI=1/C24H30N4O3/c29-21(25-14-9-17-27-15-6-1-2-7-16-27)18-28-23-20(12-8-13-26-23)31-22(24(28)30)19-10-4-3-5-11-19/h3-5,8,10-13,22H,1-2,6-7,9,14-18H2,(H,25,29)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0953 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -3.70498	SlogP: 1.609	Reactive groups: 0

Topological Properties
Globularity: 0.0576376	Sterimol/B1: 2.52594	Sterimol/B2: 3.14357	Sterimol/B3: 4.86362
Sterimol/B4: 10.4	Sterimol/L: 18.6324

Surface and Volume Properties
Accessible surface: 726.709	Positive charged surface: 537.707	Negative charged surface: 189.002	Volume: 423.625
Hydrophobic surface: 625.676	Hydrophilic surface: 101.033

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:

MMs01025355
CHEMDIV-ZINC06796368