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MMsINC code: MMs00895964

Type: Ionized
Formula: C₂₃H₂₇N₄O₂+

SMILES:

O=C1N(N=C(C=C1)c1ccccc1)CC(=O)NCCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C23H26N4O2/c1-26(17-19-9-4-2-5-10-19)16-8-15-24-22(28)18-27-23(29)14-13-21(25-27)20-11-6-3-7-12-20/h2-7,9-14H,8,15-18H2,1H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9715 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -4.63346	SlogP: 1.2767	Reactive groups: 0

Topological Properties
Globularity: 0.0342297	Sterimol/B1: 3.37846	Sterimol/B2: 3.42541	Sterimol/B3: 4.42586
Sterimol/B4: 6.60983	Sterimol/L: 22.6114

Surface and Volume Properties
Accessible surface: 732.465	Positive charged surface: 476.093	Negative charged surface: 256.372	Volume: 401.5
Hydrophobic surface: 611.147	Hydrophilic surface: 121.318

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:

MMs00895963
CHEMDIV-ZINC02943416