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CHEMBLOCK-ZINC00716685

MMsINC code: MMs00507872

Type: Ionized
Formula: C₂₃H₂₆N₃O₃+

SMILES:

O=C1/C(=C(\O)/c2ccccc2)/C(N(CCN2CC[NH2+]CC2)C1=O)c1ccccc1

InChI:

InChI=1/C23H25N3O3/c27-21(18-9-5-2-6-10-18)19-20(17-7-3-1-4-8-17)26(23(29)22(19)28)16-15-25-13-11-24-12-14-25/h1-10,20,24,27H,11-16H2/p+1/b21-19+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.05 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -3.65188	SlogP: 1.0828	Reactive groups: 1

Topological Properties
Globularity: 0.100304	Sterimol/B1: 2.56159	Sterimol/B2: 3.66714	Sterimol/B3: 4.57852
Sterimol/B4: 10.2199	Sterimol/L: 18.0313

Surface and Volume Properties
Accessible surface: 682.795	Positive charged surface: 473.866	Negative charged surface: 208.93	Volume: 391.75
Hydrophobic surface: 526.02	Hydrophilic surface: 156.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00507866
CHEMBLOCK-ZINC00716685