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CHEMDIV-ZINC04101267

MMsINC code: MMs00926130

Type: Ionized
Formula: C₂₄H₂₇N₄O₃+

SMILES:

O(C(=O)c1ccccc1NC(=O)c1c2c(cccc2)c(nc1)N1CC[NH+](CC1)CC)C

InChI:

InChI=1/C24H26N4O3/c1-3-27-12-14-28(15-13-27)22-18-9-5-4-8-17(18)20(16-25-22)23(29)26-21-11-7-6-10-19(21)24(30)31-2/h4-11,16H,3,12-15H2,1-2H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.188 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -4.94456	SlogP: 1.9985	Reactive groups: 0

Topological Properties
Globularity: 0.0644753	Sterimol/B1: 3.00153	Sterimol/B2: 4.63078	Sterimol/B3: 4.72144
Sterimol/B4: 7.90475	Sterimol/L: 20.5526

Surface and Volume Properties
Accessible surface: 723.89	Positive charged surface: 520.507	Negative charged surface: 194.316	Volume: 412.25
Hydrophobic surface: 603.83	Hydrophilic surface: 120.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00926129
CHEMDIV-ZINC04101267