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CHEMDIV-ZINC02941752

MMsINC code: MMs00895732

Type: Ionized
Formula: C₂₃H₂₉N₄O₃+

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCCC[NH+](CC)CC)ccc1

InChI:

InChI=1/C23H28N4O3/c1-4-26(5-2)15-9-14-24-22(28)21-19-12-6-7-13-20(19)23(29)27(25-21)17-10-8-11-18(16-17)30-3/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.114 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.86196	SlogP: 1.4907	Reactive groups: 0

Topological Properties
Globularity: 0.0448478	Sterimol/B1: 2.34902	Sterimol/B2: 5.2833	Sterimol/B3: 5.50898
Sterimol/B4: 9.5672	Sterimol/L: 16.3504

Surface and Volume Properties
Accessible surface: 738.677	Positive charged surface: 514.047	Negative charged surface: 224.63	Volume: 414
Hydrophobic surface: 591.899	Hydrophilic surface: 146.778

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00895731
CHEMDIV-ZINC02941752