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CHEMDIV-ZINC03670313

MMsINC code: MMs00916522

Type: Ionized
Formula: C₂₆H₂₉N₄O₃+

SMILES:

OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C26H28N4O3/c1-29(19-20-11-4-2-5-12-20)18-10-17-27-24(31)26(33)22-15-8-9-16-23(22)28-25(32)30(26)21-13-6-3-7-14-21/h2-9,11-16,33H,10,17-19H2,1H3,(H,27,31)(H,28,32)/p+1/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0035 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 445.543 g/mol	logS: -5.13762	SlogP: 2.6829	Reactive groups: 0

Topological Properties
Globularity: 0.100502	Sterimol/B1: 3.66743	Sterimol/B2: 5.22409	Sterimol/B3: 5.39347
Sterimol/B4: 8.90562	Sterimol/L: 17.4807

Surface and Volume Properties
Accessible surface: 750.896	Positive charged surface: 472.383	Negative charged surface: 278.512	Volume: 442.875
Hydrophobic surface: 613.915	Hydrophilic surface: 136.981

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

MMs00916521
CHEMDIV-ZINC03670313